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ASINEX-ZINC04933368

 MMsINC code: MMs00405182
Type: Neutral
Formula: C17H21N3O5S
SMILES:   S(=O)(=O)(NC(C(=O)NCc1ncccc1)C)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C17H21N3O5S/c1-12(17(21)19-11-13-6-4-5-9-18-13)20-26(22,23)14-7-8-15(24-2)16(10-14)25-3/h4-10,12,20H,11H2,1-3H3,(H,19,21)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=69.0663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.437 g/mol  logS: -2.48608  SlogP: 1.3484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164632  Sterimol/B1: 2.56634  Sterimol/B2: 4.35074  Sterimol/B3: 4.87343
  Sterimol/B4: 8.3195  Sterimol/L: 16.4282 
 
 Surface and Volume Properties
  Accessible surface: 646.81  Positive charged surface: 436.994  Negative charged surface: 209.816  Volume: 340.75
  Hydrophobic surface: 482.35  Hydrophilic surface: 164.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.