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CHEMBLOCK-ZINC04602294

 MMsINC code: MMs00561149
Type: Neutral
Formula: C22H19ClN2O2S
SMILES:   Clc1ccc(NC(=O)/C(/NC(=O)c2cc(C)c(cc2)C)=C\c2sccc2)cc1
InChI:   InChI=1/C22H19ClN2O2S/c1-14-5-6-16(12-15(14)2)21(26)25-20(13-19-4-3-11-28-19)22(27)24-18-9-7-17(23)8-10-18/h3-13H,1-2H3,(H,24,27)(H,25,26)/b20-13-

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Potential Energy
Epot(MMFF94)=141.248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.925 g/mol  logS: -7.35551  SlogP: 5.42794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598017  Sterimol/B1: 2.73892  Sterimol/B2: 4.56988  Sterimol/B3: 4.71528
  Sterimol/B4: 9.63798  Sterimol/L: 17.7905 
 
 Surface and Volume Properties
  Accessible surface: 671.373  Positive charged surface: 316.104  Negative charged surface: 355.269  Volume: 376.625
  Hydrophobic surface: 611.505  Hydrophilic surface: 59.868
 
 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.