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PUBCHEM-ZINC06049090

 MMsINC code: MMs03514145
Type: Neutral
Formula: C9H21NO2S
SMILES:   S(=O)(=O)(N(C(CC)C)C(CC)C)C
InChI:   InChI=1/C9H21NO2S/c1-6-8(3)10(9(4)7-2)13(5,11)12/h8-9H,6-7H2,1-5H3/t8-,9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.0198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.338 g/mol  logS: -1.18696  SlogP: 1.845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.502834  Sterimol/B1: 2.63791  Sterimol/B2: 3.79412  Sterimol/B3: 4.78593
  Sterimol/B4: 5.47639  Sterimol/L: 10.4599 
 
 Surface and Volume Properties
  Accessible surface: 378.9  Positive charged surface: 242.802  Negative charged surface: 136.098  Volume: 209.625
  Hydrophobic surface: 271.634  Hydrophilic surface: 107.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.