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PUBCHEM-ZINC06396392

 MMsINC code: MMs03705934
Type: Neutral
Formula: C8H13NO2S
SMILES:   S1CCC(NC(=O)CCC)C1=O
InChI:   InChI=1/C8H13NO2S/c1-2-3-7(10)9-6-4-5-12-8(6)11/h6H,2-5H2,1H3,(H,9,10)/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.263 g/mol  logS: -2.21726  SlogP: 0.9348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594327  Sterimol/B1: 2.8156  Sterimol/B2: 2.85469  Sterimol/B3: 3.07826
  Sterimol/B4: 4.22168  Sterimol/L: 13.1846 
 
 Surface and Volume Properties
  Accessible surface: 390.818  Positive charged surface: 254.683  Negative charged surface: 136.135  Volume: 176.5
  Hydrophobic surface: 238.339  Hydrophilic surface: 152.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.