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ENAMINE-ZINC00623544

 MMsINC code: MMs01234072
Type: Neutral
Formula: C24H21FN2O3S
SMILES:   s1ccnc1N1C(C(C(=O)c2ccc(F)cc2)C(=O)C1=O)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C24H21FN2O3S/c1-24(2,3)16-8-4-14(5-9-16)19-18(20(28)15-6-10-17(25)11-7-15)21(29)22(30)27(19)23-26-12-13-31-23/h4-13,18-19H,1-3H3/t18-,19+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.8254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.507 g/mol  logS: -7.37073  SlogP: 4.8313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123873  Sterimol/B1: 2.1397  Sterimol/B2: 3.57168  Sterimol/B3: 4.16332
  Sterimol/B4: 11.3549  Sterimol/L: 15.5607 
 
 Surface and Volume Properties
  Accessible surface: 675.916  Positive charged surface: 355.959  Negative charged surface: 319.957  Volume: 397.625
  Hydrophobic surface: 511.166  Hydrophilic surface: 164.75
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01234076
ENAMINE-ZINC00623544


MMs01234073
ENAMINE-ZINC00623544


MMs01234074
ENAMINE-ZINC00623544


MMs01234075
ENAMINE-ZINC00623544