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PUBCHEM-ZINC06276594

 MMsINC code: MMs03653741
Type: Neutral
Formula: C14H11ClN4S
SMILES:   Clc1ccc(NC(=S)Nc2cc3c([nH]nc3)cc2)cc1
InChI:   InChI=1/C14H11ClN4S/c15-10-1-3-11(4-2-10)17-14(20)18-12-5-6-13-9(7-12)8-16-19-13/h1-8H,(H,16,19)(H2,17,18,20)

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Potential Energy
Epot(MMFF94)=126.256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.789 g/mol  logS: -5.4857  SlogP: 4.0252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238059  Sterimol/B1: 2.23155  Sterimol/B2: 3.31823  Sterimol/B3: 3.75257
  Sterimol/B4: 5.21219  Sterimol/L: 16.2731 
 
 Surface and Volume Properties
  Accessible surface: 506.529  Positive charged surface: 257.893  Negative charged surface: 244.254  Volume: 261.625
  Hydrophobic surface: 362.699  Hydrophilic surface: 143.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.