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OTAVA-ZINC05553368

 MMsINC code: MMs02601405
Type: Neutral
Formula: C16H13Cl2N3O2S
SMILES:   Clc1ccc(Cl)cc1NC(=O)C(N1C=Nc2sc(cc2C1=O)C)C
InChI:   InChI=1/C16H13Cl2N3O2S/c1-8-5-11-15(24-8)19-7-21(16(11)23)9(2)14(22)20-13-6-10(17)3-4-12(13)18/h3-7,9H,1-2H3,(H,20,22)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=68.9533 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: 0.0739376  Sterimol/B1: 3.25141  Sterimol/B2: 4.44205  Sterimol/B3: 4.53387
  Sterimol/B4: 5.66734  Sterimol/L: 17.2172 
 
 Surface and Volume Properties
  Accessible surface: 589.81  Positive charged surface: 243.019  Negative charged surface: 346.791  Volume: 315.625
  Hydrophobic surface: 482.927  Hydrophilic surface: 106.883
 
 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.