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CHEMDIV-ZINC06721003

 MMsINC code: MMs01000525
Type: Neutral
Formula: C19H14N2O3S2
SMILES:   S1C(NC(=O)C(C#N)=C1SCc1ccccc1)c1ccc(cc1)C(O)=O
InChI:   InChI=1/C19H14N2O3S2/c20-10-15-16(22)21-17(13-6-8-14(9-7-13)18(23)24)26-19(15)25-11-12-4-2-1-3-5-12/h1-9,17H,11H2,(H,21,22)(H,23,24)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=68.0268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.464 g/mol  logS: -6.29593  SlogP: 4.27688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144977  Sterimol/B1: 4.5279  Sterimol/B2: 4.63662  Sterimol/B3: 5.32777
  Sterimol/B4: 7.1049  Sterimol/L: 14.1709 
 
 Surface and Volume Properties
  Accessible surface: 608.678  Positive charged surface: 296.138  Negative charged surface: 312.54  Volume: 335.5
  Hydrophobic surface: 328.394  Hydrophilic surface: 280.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01000526
CHEMDIV-ZINC06721003