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ASINEX-ZINC00893231

 MMsINC code: MMs00210582
Type: Neutral
Formula: C17H19N3O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)c1ccncc1)c1ccc(OC)cc1
InChI:   InChI=1/C17H19N3O4S/c1-24-15-2-4-16(5-3-15)25(22,23)20-12-10-19(11-13-20)17(21)14-6-8-18-9-7-14/h2-9H,10-13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.4033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.422 g/mol  logS: -2.074  SlogP: 1.2369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104984  Sterimol/B1: 2.85613  Sterimol/B2: 3.11323  Sterimol/B3: 5.69046
  Sterimol/B4: 5.93115  Sterimol/L: 17.3124 
 
 Surface and Volume Properties
  Accessible surface: 591.426  Positive charged surface: 402.973  Negative charged surface: 188.453  Volume: 320.375
  Hydrophobic surface: 477.681  Hydrophilic surface: 113.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.