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PUBCHEM-ZINC02035618

 MMsINC code: MMs02861099
Type: Neutral
Formula: C10H21NO2S
SMILES:   S(C(CCCC)(CC)C(O)=O)CCN
InChI:   InChI=1/C10H21NO2S/c1-3-5-6-10(4-2,9(12)13)14-8-7-11/h3-8,11H2,1-2H3,(H,12,13)/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.5394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.349 g/mol  logS: -2.35802  SlogP: 2.1019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164287  Sterimol/B1: 2.1809  Sterimol/B2: 2.85627  Sterimol/B3: 5.08841
  Sterimol/B4: 6.85567  Sterimol/L: 13.6477 
 
 Surface and Volume Properties
  Accessible surface: 452.74  Positive charged surface: 332.29  Negative charged surface: 120.45  Volume: 226.625
  Hydrophobic surface: 259.878  Hydrophilic surface: 192.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.