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OTAVA-ZINC05376587

 MMsINC code: MMs02595929
Type: Neutral
Formula: C22H17ClN2O2S
SMILES:   Clc1cc(ccc1)-c1oc(cc1)\C=C\1/S\C(\NC/1=O)=N/c1ccc(cc1C)C
InChI:   InChI=1/C22H17ClN2O2S/c1-13-6-8-18(14(2)10-13)24-22-25-21(26)20(28-22)12-17-7-9-19(27-17)15-4-3-5-16(23)11-15/h3-12H,1-2H3,(H,24,25,26)/b20-12+

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Potential Energy
Epot(MMFF94)=71.0638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.909 g/mol  logS: -8.52472  SlogP: 6.10844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.019595  Sterimol/B1: 3.15235  Sterimol/B2: 3.5127  Sterimol/B3: 4.43359
  Sterimol/B4: 6.03957  Sterimol/L: 21.5019 
 
 Surface and Volume Properties
  Accessible surface: 675.436  Positive charged surface: 343.672  Negative charged surface: 331.763  Volume: 371.25
  Hydrophobic surface: 581.922  Hydrophilic surface: 93.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.