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NIH-ZINC00582545

 MMsINC code: MMs02521986
Type: Neutral
Formula: C11H15NO2S2
SMILES:   S(C)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChI:   InChI=1/C11H15NO2S2/c1-15-10-4-6-11(7-5-10)16(13,14)12-8-2-3-9-12/h4-7H,2-3,8-9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.2366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.378 g/mol  logS: -2.87222  SlogP: 2.193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13168  Sterimol/B1: 2.79656  Sterimol/B2: 3.07064  Sterimol/B3: 5.15928
  Sterimol/B4: 5.18474  Sterimol/L: 13.761 
 
 Surface and Volume Properties
  Accessible surface: 457.73  Positive charged surface: 263.329  Negative charged surface: 194.401  Volume: 233.5
  Hydrophobic surface: 356.26  Hydrophilic surface: 101.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.