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PUBCHEM-ZINC00039875

 MMsINC code: MMs02628669
Type: Neutral
Formula: C9H11NOS2
SMILES:   S1CCCS(=O)C1c1cccnc1
InChI:   InChI=1/C9H11NOS2/c11-13-6-2-5-12-9(13)8-3-1-4-10-7-8/h1,3-4,7,9H,2,5-6H2/t9-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.1835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.325 g/mol  logS: -1.58417  SlogP: 2.0613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109852  Sterimol/B1: 2.86402  Sterimol/B2: 3.27746  Sterimol/B3: 3.88393
  Sterimol/B4: 4.38441  Sterimol/L: 12.2667 
 
 Surface and Volume Properties
  Accessible surface: 380.805  Positive charged surface: 266.111  Negative charged surface: 114.694  Volume: 190.125
  Hydrophobic surface: 311.805  Hydrophilic surface: 69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.