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CHEMBRIDGE-ZINC04916326

 MMsINC code: MMs00811423
Type: Neutral
Formula: C11H19NO3S
SMILES:   S(CC(=O)N1CC(CC(C1)C)C)CC(O)=O
InChI:   InChI=1/C11H19NO3S/c1-8-3-9(2)5-12(4-8)10(13)6-16-7-11(14)15/h8-9H,3-7H2,1-2H3,(H,14,15)/t8-,9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.9054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.343 g/mol  logS: -1.80253  SlogP: 1.3087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0696625  Sterimol/B1: 2.06536  Sterimol/B2: 2.25608  Sterimol/B3: 4.76889
  Sterimol/B4: 5.6544  Sterimol/L: 15.585 
 
 Surface and Volume Properties
  Accessible surface: 467.901  Positive charged surface: 320.399  Negative charged surface: 147.502  Volume: 236
  Hydrophobic surface: 267.349  Hydrophilic surface: 200.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00811424
CHEMBRIDGE-ZINC04916326