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PUBCHEM-ZINC06437852

MMsINC code: MMs03728352

Type: Neutral
Formula: C7H11NS
SMILES:   S(C)C1N(C=CC=C1)C
InChI:   InChI=1/C7H11NS/c1-8-6-4-3-5-7(8)9-2/h3-7H,1-2H3/t7-/m0/s1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=22.2578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.238 g/mol  logS: -1.28827  SlogP: 1.6908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181482  Sterimol/B1: 2.23539  Sterimol/B2: 2.65233  Sterimol/B3: 3.72528
  Sterimol/B4: 6.50797  Sterimol/L: 9.35075 
 
 Surface and Volume Properties
  Accessible surface: 333.346  Positive charged surface: 219.285  Negative charged surface: 114.061  Volume: 151
  Hydrophobic surface: 291.988  Hydrophilic surface: 41.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.