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APOLLO-ZINC00160888

 MMsINC code: MMs00045975
Type: Neutral
Formula: C9H11NS2
SMILES:   S1CCSC1c1ccc(N)cc1
InChI:   InChI=1/C9H11NS2/c10-8-3-1-7(2-4-8)9-11-5-6-12-9/h1-4,9H,5-6,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.5441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.326 g/mol  logS: -3.09265  SlogP: 2.8429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0462019  Sterimol/B1: 2.51547  Sterimol/B2: 3.56495  Sterimol/B3: 3.66322
  Sterimol/B4: 5.16365  Sterimol/L: 12.2201 
 
 Surface and Volume Properties
  Accessible surface: 385.418  Positive charged surface: 236.923  Negative charged surface: 148.495  Volume: 183.75
  Hydrophobic surface: 248.947  Hydrophilic surface: 136.471
 
 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.