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NCID-ZINC05007925

 MMsINC code: MMs02427233
Type: Neutral
Formula: C7H13NO2S
SMILES:   SC1CCC(CC1N)C(O)=O
InChI:   InChI=1/C7H13NO2S/c8-5-3-4(7(9)10)1-2-6(5)11/h4-6,11H,1-3,8H2,(H,9,10)/t4-,5-,6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.8892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.252 g/mol  logS: -0.77683  SlogP: 0.4968  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.11702  Sterimol/B1: 2.66044  Sterimol/B2: 2.77465  Sterimol/B3: 3.14843
  Sterimol/B4: 5.37684  Sterimol/L: 11.2834 
 
 Surface and Volume Properties
  Accessible surface: 350.509  Positive charged surface: 234.622  Negative charged surface: 115.888  Volume: 162.5
  Hydrophobic surface: 162.98  Hydrophilic surface: 187.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.