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PUBCHEM-ZINC00312127

 MMsINC code: MMs02652586
Type: Neutral
Formula: C13H19NO2S2
SMILES:   S(C)c1ccc(S(=O)(=O)NC2CCCCC2)cc1
InChI:   InChI=1/C13H19NO2S2/c1-17-12-7-9-13(10-8-12)18(15,16)14-11-5-3-2-4-6-11/h7-11,14H,2-6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.2677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.432 g/mol  logS: -3.7154  SlogP: 3.0195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134238  Sterimol/B1: 2.10287  Sterimol/B2: 3.81277  Sterimol/B3: 3.94295
  Sterimol/B4: 7.72143  Sterimol/L: 13.5856 
 
 Surface and Volume Properties
  Accessible surface: 502.66  Positive charged surface: 292.113  Negative charged surface: 210.547  Volume: 263.25
  Hydrophobic surface: 382.712  Hydrophilic surface: 119.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.