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FDA-ZINC00001192

 MMsINC code: MMs01724859
Type: Neutral
Formula: C6H8ClNS
SMILES:   ClCCc1scnc1C
InChI:   InChI=1/C6H8ClNS/c1-5-6(2-3-7)9-4-8-5/h4H,2-3H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.8264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.656 g/mol  logS: -1.52113  SlogP: 2.23279  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.145469  Sterimol/B1: 2.00285  Sterimol/B2: 2.74817  Sterimol/B3: 2.88236
  Sterimol/B4: 6.14191  Sterimol/L: 10.8248 
 
 Surface and Volume Properties
  Accessible surface: 330.164  Positive charged surface: 175.861  Negative charged surface: 154.303  Volume: 144
  Hydrophobic surface: 212.011  Hydrophilic surface: 118.153
 
 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.