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ASINEX-ZINC01422696

 MMsINC code: MMs00254101
Type: Neutral
Formula: C16H17N3O4S
SMILES:   S(=O)(=O)(Nc1ccc(OC)nc1)c1ccc(N2CCCC2=O)cc1
InChI:   InChI=1/C16H17N3O4S/c1-23-15-9-4-12(11-17-15)18-24(21,22)14-7-5-13(6-8-14)19-10-2-3-16(19)20/h4-9,11,18H,2-3,10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.2599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.395 g/mol  logS: -2.47885  SlogP: 2.0178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104197  Sterimol/B1: 2.49878  Sterimol/B2: 3.63663  Sterimol/B3: 4.6439
  Sterimol/B4: 9.35879  Sterimol/L: 14.9292 
 
 Surface and Volume Properties
  Accessible surface: 564.809  Positive charged surface: 373.055  Negative charged surface: 191.754  Volume: 303
  Hydrophobic surface: 425.039  Hydrophilic surface: 139.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.