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PUBCHEM-ZINC01161568

 MMsINC code: MMs02781068
Type: Neutral
Formula: C23H22ClFN2O3S2
SMILES:   Clc1cccc(F)c1CN(S(=O)(=O)c1ccc(cc1)C)CC(=O)Nc1cc(SC)ccc1
InChI:   InChI=1/C23H22ClFN2O3S2/c1-16-9-11-19(12-10-16)32(29,30)27(14-20-21(24)7-4-8-22(20)25)15-23(28)26-17-5-3-6-18(13-17)31-2/h3-13H,14-15H2,1-2H3,(H,26,28)

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Potential Energy
Epot(MMFF94)=95.1115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.023 g/mol  logS: -7.58736  SlogP: 5.60542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0834444  Sterimol/B1: 2.45304  Sterimol/B2: 3.70843  Sterimol/B3: 4.89007
  Sterimol/B4: 10.3071  Sterimol/L: 18.4337 
 
 Surface and Volume Properties
  Accessible surface: 712.919  Positive charged surface: 361.094  Negative charged surface: 351.826  Volume: 427.75
  Hydrophobic surface: 600.112  Hydrophilic surface: 112.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.