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IBS-ZINC04801961

 MMsINC code: MMs01894306
Type: Neutral
Formula: C22H19N3O3S
SMILES:   s1cccc1\C=C(/NC(=O)c1occc1)\C(=O)NCCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C22H19N3O3S/c26-21(23-10-9-15-14-24-18-7-2-1-6-17(15)18)19(13-16-5-4-12-29-16)25-22(27)20-8-3-11-28-20/h1-8,11-14,24H,9-10H2,(H,23,26)(H,25,27)/b19-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.478 g/mol  logS: -5.72036  SlogP: 3.95217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0213795  Sterimol/B1: 3.26311  Sterimol/B2: 3.49405  Sterimol/B3: 6.02317
  Sterimol/B4: 7.0025  Sterimol/L: 18.938 
 
 Surface and Volume Properties
  Accessible surface: 666.013  Positive charged surface: 354.285  Negative charged surface: 307.188  Volume: 374.125
  Hydrophobic surface: 538.145  Hydrophilic surface: 127.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.