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ASINEX-ZINC00467840

 MMsINC code: MMs00136104
Type: Neutral
Formula: C14H10ClN3OS
SMILES:   Clc1cc2nc(sc2cc1C)NC(=O)c1cccnc1
InChI:   InChI=1/C14H10ClN3OS/c1-8-5-12-11(6-10(8)15)17-14(20-12)18-13(19)9-3-2-4-16-7-9/h2-7H,1H3,(H,17,18,19)

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Potential Energy
Epot(MMFF94)=57.7316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.773 g/mol  logS: -4.27834  SlogP: 3.90542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00267977  Sterimol/B1: 2.18934  Sterimol/B2: 2.51216  Sterimol/B3: 3.98014
  Sterimol/B4: 4.91215  Sterimol/L: 17.0871 
 
 Surface and Volume Properties
  Accessible surface: 508.651  Positive charged surface: 265.768  Negative charged surface: 242.883  Volume: 260.5
  Hydrophobic surface: 422.141  Hydrophilic surface: 86.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.