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OTAVA-ZINC06166747

 MMsINC code: MMs02608513
Type: Neutral
Formula: C19H12Cl2N4O2S
SMILES:   Clc1cc(NC(=O)CN2N=Nc3sc(cc3C2=O)-c2ccccc2)cc(Cl)c1
InChI:   InChI=1/C19H12Cl2N4O2S/c20-12-6-13(21)8-14(7-12)22-17(26)10-25-19(27)15-9-16(28-18(15)23-24-25)11-4-2-1-3-5-11/h1-9H,10H2,(H,22,26)

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Potential Energy
Epot(MMFF94)=93.3787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.303 g/mol  logS: -7.57992  SlogP: 5.8151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0634985  Sterimol/B1: 2.84274  Sterimol/B2: 3.37022  Sterimol/B3: 5.51266
  Sterimol/B4: 6.14198  Sterimol/L: 19.9529 
 
 Surface and Volume Properties
  Accessible surface: 663.963  Positive charged surface: 243.72  Negative charged surface: 420.243  Volume: 354.125
  Hydrophobic surface: 583.877  Hydrophilic surface: 80.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.