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IBS-ZINC02270017

 MMsINC code: MMs01819812
Type: Neutral
Formula: C24H23ClN2O2S
SMILES:   Clc1ccc(NC(=O)/C(/NC(=O)c2ccc(cc2)C(C)(C)C)=C/c2sccc2)cc1
InChI:   InChI=1/C24H23ClN2O2S/c1-24(2,3)17-8-6-16(7-9-17)22(28)27-21(15-20-5-4-14-30-20)23(29)26-19-12-10-18(25)11-13-19/h4-15H,1-3H3,(H,26,29)(H,27,28)/b21-15+

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Potential Energy
Epot(MMFF94)=166.653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.979 g/mol  logS: -8.42725  SlogP: 6.1086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371426  Sterimol/B1: 2.4822  Sterimol/B2: 4.75591  Sterimol/B3: 5.95667
  Sterimol/B4: 7.25922  Sterimol/L: 17.9065 
 
 Surface and Volume Properties
  Accessible surface: 711.356  Positive charged surface: 361.098  Negative charged surface: 350.258  Volume: 409.375
  Hydrophobic surface: 604.078  Hydrophilic surface: 107.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.