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MAYBRIDGE-ZINC00094784

 MMsINC code: MMs02130859
Type: Neutral
Formula: C10H7NO2S2
SMILES:   S1CCSC1=C(C(=O)c1occc1)C#N
InChI:   InChI=1/C10H7NO2S2/c11-6-7(10-14-4-5-15-10)9(12)8-2-1-3-13-8/h1-3H,4-5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.3376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.303 g/mol  logS: -4.58825  SlogP: 2.67748  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0120164  Sterimol/B1: 2.36984  Sterimol/B2: 2.37256  Sterimol/B3: 3.25634
  Sterimol/B4: 5.44735  Sterimol/L: 13.2747 
 
 Surface and Volume Properties
  Accessible surface: 410.638  Positive charged surface: 210.075  Negative charged surface: 200.563  Volume: 201.25
  Hydrophobic surface: 248.288  Hydrophilic surface: 162.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.