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ENAMINE-ZINC03309219

 MMsINC code: MMs01362884
Type: Neutral
Formula: C13H10ClN3S
SMILES:   Clc1cc(Nc2ncnc3sccc23)ccc1C
InChI:   InChI=1/C13H10ClN3S/c1-8-2-3-9(6-11(8)14)17-12-10-4-5-18-13(10)16-7-15-12/h2-7H,1H3,(H,15,16,17)

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Potential Energy
Epot(MMFF94)=56.4856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.763 g/mol  logS: -5.37901  SlogP: 4.39672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257456  Sterimol/B1: 2.56608  Sterimol/B2: 3.15132  Sterimol/B3: 4.61779
  Sterimol/B4: 4.71903  Sterimol/L: 14.5466 
 
 Surface and Volume Properties
  Accessible surface: 472.38  Positive charged surface: 224.067  Negative charged surface: 242.754  Volume: 242.625
  Hydrophobic surface: 392.077  Hydrophilic surface: 80.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.