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CHEMBLOCK-ZINC00112714

 MMsINC code: MMs00499778
Type: Neutral
Formula: C13H12ClN3OS
SMILES:   Clc1ccccc1NC(=S)Nc1ccc(OC)nc1
InChI:   InChI=1/C13H12ClN3OS/c1-18-12-7-6-9(8-15-12)16-13(19)17-11-5-3-2-4-10(11)14/h2-8H,1H3,(H2,16,17,19)

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Potential Energy
Epot(MMFF94)=119.78 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.778 g/mol  logS: -4.30648  SlogP: 3.5525  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511028  Sterimol/B1: 2.93525  Sterimol/B2: 3.46374  Sterimol/B3: 3.9438
  Sterimol/B4: 5.03873  Sterimol/L: 16.5604 
 
 Surface and Volume Properties
  Accessible surface: 505.482  Positive charged surface: 301.299  Negative charged surface: 204.183  Volume: 259.75
  Hydrophobic surface: 405.038  Hydrophilic surface: 100.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.