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PUBCHEM-ZINC01733163

 MMsINC code: MMs02819478
Type: Neutral
Formula: C9H13NS
SMILES:   S(C(C)(C)C)c1cccnc1
InChI:   InChI=1/C9H13NS/c1-9(2,3)11-8-5-4-6-10-7-8/h4-7H,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.276 g/mol  logS: -2.12977  SlogP: 2.9722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135882  Sterimol/B1: 2.41304  Sterimol/B2: 2.53396  Sterimol/B3: 4.63151
  Sterimol/B4: 4.8087  Sterimol/L: 11.219 
 
 Surface and Volume Properties
  Accessible surface: 358.967  Positive charged surface: 226.415  Negative charged surface: 132.552  Volume: 172.875
  Hydrophobic surface: 262.429  Hydrophilic surface: 96.538
 
 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.