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PUBCHEM-ZINC02169456

 MMsINC code: MMs02879678
Type: Neutral
Formula: C6H13NO2S
SMILES:   S(CCC(N)(C(O)=O)C)C
InChI:   InChI=1/C6H13NO2S/c1-6(7,5(8)9)3-4-10-2/h3-4,7H2,1-2H3,(H,8,9)/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.4957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.241 g/mol  logS: -0.7986  SlogP: 0.5415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139017  Sterimol/B1: 1.9752  Sterimol/B2: 2.95563  Sterimol/B3: 3.81108
  Sterimol/B4: 4.7399  Sterimol/L: 12.2234 
 
 Surface and Volume Properties
  Accessible surface: 357.563  Positive charged surface: 217.365  Negative charged surface: 140.198  Volume: 155.375
  Hydrophobic surface: 171.787  Hydrophilic surface: 185.776
 
 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.