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IFLAB-ZINC02695924

 MMsINC code: MMs01994979
Type: Neutral
Formula: C25H18ClN3O3S
SMILES:   Clc1cc(ccc1OC)-c1nn(cc1\C=C(\S(=O)(=O)c1ccccc1)/C#N)-c1ccccc
1
InChI:   InChI=1/C25H18ClN3O3S/c1-32-24-13-12-18(15-23(24)26)25-19(17-29(28-25)20-8-4-2-5-9-20)14-22(16-27)33(30,31)21-10-6-3-7-11-21/h2-15,17H,1H3/b22-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.956 g/mol  logS: -7.57597  SlogP: 5.53968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626064  Sterimol/B1: 2.56399  Sterimol/B2: 3.72335  Sterimol/B3: 4.58397
  Sterimol/B4: 14.3668  Sterimol/L: 16.1641 
 
 Surface and Volume Properties
  Accessible surface: 719.81  Positive charged surface: 334.779  Negative charged surface: 385.031  Volume: 424
  Hydrophobic surface: 590.113  Hydrophilic surface: 129.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.