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PUBCHEM-ZINC04198758

 MMsINC code: MMs03098315
Type: Neutral
Formula: C7H10ClNS
SMILES:   ClCc1nc(sc1)C(C)C
InChI:   InChI=1/C7H10ClNS/c1-5(2)7-9-6(3-8)4-10-7/h4-5H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.8479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.683 g/mol  logS: -1.5421  SlogP: 3.2717  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.150563  Sterimol/B1: 2.28229  Sterimol/B2: 2.84881  Sterimol/B3: 4.20067
  Sterimol/B4: 4.94575  Sterimol/L: 10.8598 
 
 Surface and Volume Properties
  Accessible surface: 367.105  Positive charged surface: 188.677  Negative charged surface: 178.428  Volume: 162.125
  Hydrophobic surface: 233.099  Hydrophilic surface: 134.006
 
 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.