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ENAMINE-ZINC05936649

 MMsINC code: MMs01645927
Type: Neutral
Formula: C11H11NS2
SMILES:   s1c(cnc1S)Cc1ccc(cc1)C
InChI:   InChI=1/C11H11NS2/c1-8-2-4-9(5-3-8)6-10-7-12-11(13)14-10/h2-5,7H,6H2,1H3,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.4988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.348 g/mol  logS: -4.304  SlogP: 3.33099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126131  Sterimol/B1: 2.94425  Sterimol/B2: 3.37906  Sterimol/B3: 4.36074
  Sterimol/B4: 4.67273  Sterimol/L: 13.9426 
 
 Surface and Volume Properties
  Accessible surface: 435.398  Positive charged surface: 228.174  Negative charged surface: 207.224  Volume: 209.75
  Hydrophobic surface: 351.15  Hydrophilic surface: 84.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.