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NCID-ZINC05217435

 MMsINC code: MMs02449821
Type: Neutral
Formula: C9H19NO2S
SMILES:   S(=O)(=O)(N1CC(CCC1)C)CCC
InChI:   InChI=1/C9H19NO2S/c1-3-7-13(11,12)10-6-4-5-9(2)8-10/h9H,3-8H2,1-2H3/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.05266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.322 g/mol  logS: -0.95948  SlogP: 1.4581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0888199  Sterimol/B1: 2.38036  Sterimol/B2: 3.80937  Sterimol/B3: 4.20798
  Sterimol/B4: 4.63443  Sterimol/L: 13.2163 
 
 Surface and Volume Properties
  Accessible surface: 417.392  Positive charged surface: 299.798  Negative charged surface: 117.594  Volume: 202.25
  Hydrophobic surface: 321.559  Hydrophilic surface: 95.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.