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ENAMINE-ZINC00624692

 MMsINC code: MMs01234121
Type: Neutral
Formula: C25H24N2O3S
SMILES:   s1ccnc1N1C(C(C(=O)c2ccc(cc2)C)C(=O)C1=O)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C25H24N2O3S/c1-15-5-7-17(8-6-15)21(28)19-20(16-9-11-18(12-10-16)25(2,3)4)27(23(30)22(19)29)24-26-13-14-31-24/h5-14,19-20H,1-4H3/t19-,20+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.544 g/mol  logS: -7.54967  SlogP: 5.00062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100125  Sterimol/B1: 3.71658  Sterimol/B2: 3.97284  Sterimol/B3: 3.99702
  Sterimol/B4: 9.70223  Sterimol/L: 16.4767 
 
 Surface and Volume Properties
  Accessible surface: 699.588  Positive charged surface: 391.443  Negative charged surface: 308.145  Volume: 413.625
  Hydrophobic surface: 535.903  Hydrophilic surface: 163.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01234123
ENAMINE-ZINC00624692


MMs01234124
ENAMINE-ZINC00624692


MMs01234122
ENAMINE-ZINC00624692


MMs01234125
ENAMINE-ZINC00624692