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IBS-ZINC02094805

MMsINC code: MMs01783277

Type: Neutral
Formula: C26H22ClNO6S
SMILES:   Clc1cc2c(OC(=O)C=C2C)cc1OC(=O)C(NS(=O)(=O)c1ccc(cc1)C)Cc1ccc
cc1
InChI:   InChI=1/C26H22ClNO6S/c1-16-8-10-19(11-9-16)35(31,32)28-22(13-18-6-4-3-5-7-18)26(30)34-24-15-23-20(14-21(24)27)17(2)12-25(29)33-23/h3-12,14-15,22,28H,13H2,1-2H3/t22-/m0/s1

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Potential Energy
Epot(MMFF94)=140.687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 511.982 g/mol  logS: -8.11746  SlogP: 4.46589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771266  Sterimol/B1: 2.14162  Sterimol/B2: 3.50373  Sterimol/B3: 5.55999
  Sterimol/B4: 10.9644  Sterimol/L: 17.8311 
 
 Surface and Volume Properties
  Accessible surface: 737.787  Positive charged surface: 378.934  Negative charged surface: 358.853  Volume: 443.625
  Hydrophobic surface: 602.476  Hydrophilic surface: 135.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.