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SIAL-ZINC04529522

 MMsINC code: MMs03917122
Type: Neutral
Formula: C6H12NS-
SMILES:   S1CCN(CC)[C-]1C
InChI:   InChI=1/C6H12NS/c1-3-7-4-5-8-6(7)2/h3-5H2,1-2H3/q-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.0668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.235 g/mol  logS: -1.00122  SlogP: 1.56449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148036  Sterimol/B1: 2.48068  Sterimol/B2: 2.52795  Sterimol/B3: 2.80197
  Sterimol/B4: 5.79275  Sterimol/L: 9.24889 
 
 Surface and Volume Properties
  Accessible surface: 310.735  Positive charged surface: 206.297  Negative charged surface: 104.438  Volume: 140.125
  Hydrophobic surface: 206.297  Hydrophilic surface: 104.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 1  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.