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ASINEX-ZINC06681022

 MMsINC code: MMs00444697
Type: Neutral
Formula: C17H22N2O4S2
SMILES:   s1cc(S(=O)(=O)N(Cc2ccccc2)C)cc1C(=O)NC(CO)(C)C
InChI:   InChI=1/C17H22N2O4S2/c1-17(2,12-20)18-16(21)15-9-14(11-24-15)25(22,23)19(3)10-13-7-5-4-6-8-13/h4-9,11,20H,10,12H2,1-3H3,(H,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.7764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.505 g/mol  logS: -3.47102  SlogP: 2.3359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0987032  Sterimol/B1: 2.62132  Sterimol/B2: 4.29811  Sterimol/B3: 5.09872
  Sterimol/B4: 6.18802  Sterimol/L: 15.8549 
 
 Surface and Volume Properties
  Accessible surface: 569.046  Positive charged surface: 333.751  Negative charged surface: 235.294  Volume: 345.375
  Hydrophobic surface: 405.409  Hydrophilic surface: 163.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.