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OTAVA-ZINC05553784

 MMsINC code: MMs02601623
Type: Neutral
Formula: C16H13Cl2N3O2S
SMILES:   Clc1cc(NC(=O)C(N2C=Nc3sc(cc3C2=O)C)C)cc(Cl)c1
InChI:   InChI=1/C16H13Cl2N3O2S/c1-8-3-13-15(24-8)19-7-21(16(13)23)9(2)14(22)20-12-5-10(17)4-11(18)6-12/h3-7,9H,1-2H3,(H,20,22)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=58.9702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.271 g/mol  logS: -6.05236  SlogP: 4.50612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494706  Sterimol/B1: 3.31998  Sterimol/B2: 4.21969  Sterimol/B3: 4.87219
  Sterimol/B4: 6.10239  Sterimol/L: 18.5958 
 
 Surface and Volume Properties
  Accessible surface: 592.402  Positive charged surface: 246.526  Negative charged surface: 345.876  Volume: 316.375
  Hydrophobic surface: 478.983  Hydrophilic surface: 113.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.