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ENAMINE-ZINC00624692

 MMsINC code: MMs01234125
Type: Tautomer
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/h5-14,20,28H,1-4H3/b21-19+/t20-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.544 g/mol  logS: -7.65133  SlogP: 5.47082  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.120233  Sterimol/B1: 2.91453  Sterimol/B2: 4.51715  Sterimol/B3: 5.00522
  Sterimol/B4: 9.14041  Sterimol/L: 16.781 
 
 Surface and Volume Properties
  Accessible surface: 682.607  Positive charged surface: 401.01  Negative charged surface: 281.597  Volume: 411.625
  Hydrophobic surface: 530.362  Hydrophilic surface: 152.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs01234121
ENAMINE-ZINC00624692