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PUBCHEM-ZINC02034273

MMsINC code: MMs02860552

Type: Neutral
Formula: C9H13NS
SMILES:   S(C(C)(C)C)c1ncccc1
InChI:   InChI=1/C9H13NS/c1-9(2,3)11-8-6-4-5-7-10-8/h4-7H,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=40.4971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.276 g/mol  logS: -2.44103  SlogP: 2.9722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131698  Sterimol/B1: 2.37491  Sterimol/B2: 3.16429  Sterimol/B3: 4.69055
  Sterimol/B4: 4.87433  Sterimol/L: 11.181 
 
 Surface and Volume Properties
  Accessible surface: 367.427  Positive charged surface: 227.811  Negative charged surface: 139.616  Volume: 175.375
  Hydrophobic surface: 277.561  Hydrophilic surface: 89.866
 
 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.