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ASINEX-ZINC00785033

 MMsINC code: MMs00163458
Type: Neutral
Formula: C18H17N3O3S
SMILES:   S1c2c(NC(=O)C1CC(=O)Nc1ccc(NC(=O)C)cc1)cccc2
InChI:   InChI=1/C18H17N3O3S/c1-11(22)19-12-6-8-13(9-7-12)20-17(23)10-16-18(24)21-14-4-2-3-5-15(14)25-16/h2-9,16H,10H2,1H3,(H,19,22)(H,20,23)(H,21,24)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.6437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.418 g/mol  logS: -4.84501  SlogP: 3.0866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441324  Sterimol/B1: 3.64948  Sterimol/B2: 4.0358  Sterimol/B3: 4.76937
  Sterimol/B4: 5.44219  Sterimol/L: 18.6844 
 
 Surface and Volume Properties
  Accessible surface: 603.983  Positive charged surface: 341.655  Negative charged surface: 262.328  Volume: 321.875
  Hydrophobic surface: 420.388  Hydrophilic surface: 183.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.