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OTAVA-ZINC01915659

 MMsINC code: MMs02566490
Type: Neutral
Formula: C24H20ClNO4S
SMILES:   Clc1ccc(S(=O)(=O)\C(=C\c2cc(OC)c(OCc3ccccc3C)cc2)\C#N)cc1
InChI:   InChI=1/C24H20ClNO4S/c1-17-5-3-4-6-19(17)16-30-23-12-7-18(14-24(23)29-2)13-22(15-26)31(27,28)21-10-8-20(25)9-11-21/h3-14H,16H2,1-2H3/b22-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.946 g/mol  logS: -7.31908  SlogP: 5.8408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409238  Sterimol/B1: 2.73934  Sterimol/B2: 4.18816  Sterimol/B3: 4.52997
  Sterimol/B4: 10.075  Sterimol/L: 19.7312 
 
 Surface and Volume Properties
  Accessible surface: 724.252  Positive charged surface: 360.452  Negative charged surface: 363.799  Volume: 412.125
  Hydrophobic surface: 611.279  Hydrophilic surface: 112.973
 
 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.