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CHEMBRIDGE-ZINC04991614

 MMsINC code: MMs00823310
Type: Neutral
Formula: C22H14ClN3OS
SMILES:   Clc1nc2c(cc1\C=C(\C#N)/c1scc(n1)-c1ccc(OC)cc1)cccc2
InChI:   InChI=1/C22H14ClN3OS/c1-27-18-8-6-14(7-9-18)20-13-28-22(26-20)17(12-24)11-16-10-15-4-2-3-5-19(15)25-21(16)23/h2-11,13H,1H3/b17-11+

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Potential Energy
Epot(MMFF94)=121.248 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: 0.00934117  Sterimol/B1: 2.80419  Sterimol/B2: 3.02655  Sterimol/B3: 3.62124
  Sterimol/B4: 6.71446  Sterimol/L: 21.2643 
 
 Surface and Volume Properties
  Accessible surface: 659.855  Positive charged surface: 316.969  Negative charged surface: 338.045  Volume: 365.625
  Hydrophobic surface: 555.561  Hydrophilic surface: 104.294
 
 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.