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NCID-ZINC01763745

 MMsINC code: MMs02368681
Type: Neutral
Formula: C8H17NO2S
SMILES:   S(CCC(N)(C(O)=O)C)CCC
InChI:   InChI=1/C8H17NO2S/c1-3-5-12-6-4-8(2,9)7(10)11/h3-6,9H2,1-2H3,(H,10,11)/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.8253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.295 g/mol  logS: -1.32758  SlogP: 1.3217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0714707  Sterimol/B1: 3.24246  Sterimol/B2: 3.37259  Sterimol/B3: 3.39988
  Sterimol/B4: 3.50608  Sterimol/L: 14.7057 
 
 Surface and Volume Properties
  Accessible surface: 419.439  Positive charged surface: 285.776  Negative charged surface: 133.663  Volume: 193.375
  Hydrophobic surface: 219.197  Hydrophilic surface: 200.242
 
 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.