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NCID-ZINC01711572

 MMsINC code: MMs02338580
Type: Neutral
Formula: C9H17NO2S
SMILES:   S1(=O)(=O)CC(N2CCCCC2)C1C
InChI:   InChI=1/C9H17NO2S/c1-8-9(7-13(8,11)12)10-5-3-2-4-6-10/h8-9H,2-7H2,1H3/t8-,9+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.8834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.306 g/mol  logS: -0.8298  SlogP: 0.6578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.243041  Sterimol/B1: 2.2241  Sterimol/B2: 2.58646  Sterimol/B3: 4.37225
  Sterimol/B4: 5.36492  Sterimol/L: 11.2664 
 
 Surface and Volume Properties
  Accessible surface: 391.071  Positive charged surface: 230.635  Negative charged surface: 119.078  Volume: 191.375
  Hydrophobic surface: 291.996  Hydrophilic surface: 99.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs02338581
NCID-ZINC01711572