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CHEMDIV-ZINC06721004

 MMsINC code: MMs01000528
Type: Ionized
Formula: C19H13N2O3S2-
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)/p-1/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=41.3977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.456 g/mol  logS: -6.55638  SlogP: 2.94218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376326  Sterimol/B1: 3.23007  Sterimol/B2: 3.29836  Sterimol/B3: 3.5595
  Sterimol/B4: 7.84308  Sterimol/L: 18.6826 
 
 Surface and Volume Properties
  Accessible surface: 616.313  Positive charged surface: 271.547  Negative charged surface: 344.766  Volume: 337.5
  Hydrophobic surface: 339.323  Hydrophilic surface: 276.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs01000527
CHEMDIV-ZINC06721004