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PUBCHEM-ZINC01049623

 MMsINC code: MMs02760915
Type: Neutral
Formula: C11H17NO2S2
SMILES:   S(C)c1ccc(S(=O)(=O)NC(CC)C)cc1
InChI:   InChI=1/C11H17NO2S2/c1-4-9(2)12-16(13,14)11-7-5-10(15-3)6-8-11/h5-9,12H,4H2,1-3H3/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.2987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.394 g/mol  logS: -3.10045  SlogP: 2.4853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103819  Sterimol/B1: 3.07356  Sterimol/B2: 3.37144  Sterimol/B3: 4.37786
  Sterimol/B4: 5.41623  Sterimol/L: 14.6329 
 
 Surface and Volume Properties
  Accessible surface: 464.476  Positive charged surface: 252.799  Negative charged surface: 211.677  Volume: 241
  Hydrophobic surface: 310.851  Hydrophilic surface: 153.625
 
 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.