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PUBCHEM-ZINC05956067

 MMsINC code: MMs03459470
Type: Neutral
Formula: C7H11NS
SMILES:   s1c(CC)c(nc1C)C
InChI:   InChI=1/C7H11NS/c1-4-7-5(2)8-6(3)9-7/h4H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.0162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.238 g/mol  logS: -1.07535  SlogP: 2.32231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0963849  Sterimol/B1: 2.20109  Sterimol/B2: 2.63075  Sterimol/B3: 3.50443
  Sterimol/B4: 5.28634  Sterimol/L: 10.5808 
 
 Surface and Volume Properties
  Accessible surface: 340.573  Positive charged surface: 215.656  Negative charged surface: 124.917  Volume: 146.125
  Hydrophobic surface: 306.67  Hydrophilic surface: 33.903
 
 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.