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PUBCHEM-ZINC04811304

 MMsINC code: MMs03174171
Type: Neutral
Formula: C11H17NO2S2
SMILES:   S(C)c1ccc(S(=O)(=O)NCCCC)cc1
InChI:   InChI=1/C11H17NO2S2/c1-3-4-9-12-16(13,14)11-7-5-10(15-2)6-8-11/h5-8,12H,3-4,9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.55211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.394 g/mol  logS: -3.28846  SlogP: 2.4869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0788488  Sterimol/B1: 2.79148  Sterimol/B2: 3.04395  Sterimol/B3: 4.60835
  Sterimol/B4: 7.00944  Sterimol/L: 14.6493 
 
 Surface and Volume Properties
  Accessible surface: 486.93  Positive charged surface: 273.897  Negative charged surface: 213.034  Volume: 242.375
  Hydrophobic surface: 339.751  Hydrophilic surface: 147.179
 
 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.