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CHEMBRIDGE-ZINC04991469

 MMsINC code: MMs00823273
Type: Neutral
Formula: C22H14ClN3OS
SMILES:   Clc1nc2cc(OC)ccc2cc1\C=C(/C#N)\c1scc(n1)-c1ccccc1
InChI:   InChI=1/C22H14ClN3OS/c1-27-18-8-7-15-9-16(21(23)25-19(15)11-18)10-17(12-24)22-26-20(13-28-22)14-5-3-2-4-6-14/h2-11,13H,1H3/b17-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.893 g/mol  logS: -6.80022  SlogP: 6.08448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0101873  Sterimol/B1: 2.63867  Sterimol/B2: 3.13733  Sterimol/B3: 3.23023
  Sterimol/B4: 7.94369  Sterimol/L: 20.9817 
 
 Surface and Volume Properties
  Accessible surface: 647.438  Positive charged surface: 315.196  Negative charged surface: 328.216  Volume: 364.25
  Hydrophobic surface: 543.112  Hydrophilic surface: 104.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.