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IFLAB-ZINC05299436

 MMsINC code: MMs02089804
Type: Neutral
Formula: C15H10ClN3OS
SMILES:   Clc1ccccc1\C=C\C(=O)Nc1ncnc2sccc12
InChI:   InChI=1/C15H10ClN3OS/c16-12-4-2-1-3-10(12)5-6-13(20)19-14-11-7-8-21-15(11)18-9-17-14/h1-9H,(H,17,18,19,20)/b6-5+

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Potential Energy
Epot(MMFF94)=61.7641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.784 g/mol  logS: -6.07403  SlogP: 3.9966  Reactive groups: 0
 
 Topological Properties
  Globularity: 8.95801e-08  Sterimol/B1: 2.18409  Sterimol/B2: 2.18591  Sterimol/B3: 3.05176
  Sterimol/B4: 6.61236  Sterimol/L: 16.9916 
 
 Surface and Volume Properties
  Accessible surface: 527.13  Positive charged surface: 228.01  Negative charged surface: 293.584  Volume: 275.25
  Hydrophobic surface: 413.301  Hydrophilic surface: 113.829
 
 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.