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PUBCHEM-ZINC01852960

 MMsINC code: MMs02826791
Type: Neutral
Formula: C11H11NS2
SMILES:   S1CCSC1c1[nH]c2c(c1)cccc2
InChI:   InChI=1/C11H11NS2/c1-2-4-9-8(3-1)7-10(12-9)11-13-5-6-14-11/h1-4,7,11-12H,5-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.1888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.348 g/mol  logS: -3.81459  SlogP: 3.742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358125  Sterimol/B1: 3.60782  Sterimol/B2: 3.61914  Sterimol/B3: 3.76024
  Sterimol/B4: 4.33188  Sterimol/L: 13.2671 
 
 Surface and Volume Properties
  Accessible surface: 422.577  Positive charged surface: 233.461  Negative charged surface: 183.272  Volume: 205.25
  Hydrophobic surface: 329.469  Hydrophilic surface: 93.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.