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PUBCHEM-ZINC06042466

 MMsINC code: MMs03509235
Type: Neutral
Formula: C9H21NO2S
SMILES:   S(=O)(=O)(NC(CCCCC)C)CC
InChI:   InChI=1/C9H21NO2S/c1-4-6-7-8-9(3)10-13(11,12)5-2/h9-10H,4-8H2,1-3H3/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-13.3993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.338 g/mol  logS: -2.12806  SlogP: 1.8945  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560875  Sterimol/B1: 2.74344  Sterimol/B2: 3.11223  Sterimol/B3: 3.39557
  Sterimol/B4: 5.0723  Sterimol/L: 14.7748 
 
 Surface and Volume Properties
  Accessible surface: 449.26  Positive charged surface: 308.54  Negative charged surface: 140.72  Volume: 213.125
  Hydrophobic surface: 309.492  Hydrophilic surface: 139.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.