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IBS-ZINC00542130

 MMsINC code: MMs01751218
Type: Neutral
Formula: C15H12ClN3OS
SMILES:   Clc1ccccc1NC=1S\C(=C\c2n(ccc2)C)\C(=O)N=1
InChI:   InChI=1/C15H12ClN3OS/c1-19-8-4-5-10(19)9-13-14(20)18-15(21-13)17-12-7-3-2-6-11(12)16/h2-9H,1H3,(H,17,18,20)/b13-9+

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Potential Energy
Epot(MMFF94)=83.0785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.8 g/mol  logS: -4.23373  SlogP: 4.1201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595375  Sterimol/B1: 2.3068  Sterimol/B2: 3.62045  Sterimol/B3: 5.43408
  Sterimol/B4: 5.43791  Sterimol/L: 15.7655 
 
 Surface and Volume Properties
  Accessible surface: 528.908  Positive charged surface: 260.017  Negative charged surface: 268.891  Volume: 279.25
  Hydrophobic surface: 415.167  Hydrophilic surface: 113.741
 
 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.