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PUBCHEM-ZINC02143147

 MMsINC code: MMs02876359
Type: Neutral
Formula: C15H15ClN4OS
SMILES:   Clc1cc(NC(=O)NNC(=S)Nc2ccccc2C)ccc1
InChI:   InChI=1/C15H15ClN4OS/c1-10-5-2-3-8-13(10)18-15(22)20-19-14(21)17-12-7-4-6-11(16)9-12/h2-9H,1H3,(H2,17,19,21)(H2,18,20,22)

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Potential Energy
Epot(MMFF94)=106.439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.831 g/mol  logS: -5.30759  SlogP: 3.67152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321036  Sterimol/B1: 2.22979  Sterimol/B2: 2.91056  Sterimol/B3: 4.03993
  Sterimol/B4: 6.91598  Sterimol/L: 18.2429 
 
 Surface and Volume Properties
  Accessible surface: 569.016  Positive charged surface: 258.844  Negative charged surface: 310.172  Volume: 295.875
  Hydrophobic surface: 422.205  Hydrophilic surface: 146.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.