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OTAVA-ZINC05376572

 MMsINC code: MMs02595917
Type: Neutral
Formula: C22H17ClN2O2S
SMILES:   Clc1ccccc1-c1oc(cc1)\C=C\1/S\C(\NC/1=O)=N/c1cc(C)c(cc1)C
InChI:   InChI=1/C22H17ClN2O2S/c1-13-7-8-15(11-14(13)2)24-22-25-21(26)20(28-22)12-16-9-10-19(27-16)17-5-3-4-6-18(17)23/h3-12H,1-2H3,(H,24,25,26)/b20-12+

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Potential Energy
Epot(MMFF94)=92.3057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.909 g/mol  logS: -8.83817  SlogP: 6.10844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301624  Sterimol/B1: 3.33132  Sterimol/B2: 4.23354  Sterimol/B3: 4.51501
  Sterimol/B4: 5.27386  Sterimol/L: 19.6958 
 
 Surface and Volume Properties
  Accessible surface: 664.905  Positive charged surface: 350.351  Negative charged surface: 314.554  Volume: 368.625
  Hydrophobic surface: 560.747  Hydrophilic surface: 104.158
 
 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.