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PUBCHEM-ZINC00030679

 MMsINC code: MMs02627527
Type: Neutral
Formula: C12H19NOS
SMILES:   s1cccc1CC(=O)N(CCC)CCC
InChI:   InChI=1/C12H19NOS/c1-3-7-13(8-4-2)12(14)10-11-6-5-9-15-11/h5-6,9H,3-4,7-8,10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.3832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.356 g/mol  logS: -2.35112  SlogP: 2.93917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0986245  Sterimol/B1: 2.26898  Sterimol/B2: 3.11852  Sterimol/B3: 3.77876
  Sterimol/B4: 8.83447  Sterimol/L: 13.1124 
 
 Surface and Volume Properties
  Accessible surface: 479.036  Positive charged surface: 298.704  Negative charged surface: 180.332  Volume: 238.5
  Hydrophobic surface: 412.213  Hydrophilic surface: 66.823
 
 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.