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NCID-ZINC01756102

 MMsINC code: MMs02364675
Type: Neutral
Formula: C13H15NO2S2
SMILES:   S(=O)(=O)(C(=C(C)C)CSC#N)c1ccc(cc1)C
InChI:   InChI=1/C13H15NO2S2/c1-10(2)13(8-17-9-14)18(15,16)12-6-4-11(3)5-7-12/h4-7H,8H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.0821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.4 g/mol  logS: -4.02038  SlogP: 3.2769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115478  Sterimol/B1: 2.6489  Sterimol/B2: 5.03075  Sterimol/B3: 5.08424
  Sterimol/B4: 6.06652  Sterimol/L: 13.1282 
 
 Surface and Volume Properties
  Accessible surface: 491.601  Positive charged surface: 247.68  Negative charged surface: 243.922  Volume: 258.375
  Hydrophobic surface: 322.812  Hydrophilic surface: 168.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.