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IFLAB-ZINC01019647

 MMsINC code: MMs01982936
Type: Neutral
Formula: C11H15NO3S2
SMILES:   S1CCN(S(=O)(=O)c2cc(C)c(OC)cc2)C1
InChI:   InChI=1/C11H15NO3S2/c1-9-7-10(3-4-11(9)15-2)17(13,14)12-5-6-16-8-12/h3-4,7H,5-6,8H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.9324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.377 g/mol  logS: -2.35551  SlogP: 1.69862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116685  Sterimol/B1: 2.21771  Sterimol/B2: 3.78492  Sterimol/B3: 4.77213
  Sterimol/B4: 6.06172  Sterimol/L: 13.5361 
 
 Surface and Volume Properties
  Accessible surface: 468.996  Positive charged surface: 303.032  Negative charged surface: 165.964  Volume: 241
  Hydrophobic surface: 351.424  Hydrophilic surface: 117.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.