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CHEMBRIDGE-ZINC00361084

 MMsINC code: MMs00609918
Type: Neutral
Formula: C15H14ClN3O2S
SMILES:   Clc1ccc(nc1)NC(=S)NC(=O)c1cc(OCC)ccc1
InChI:   InChI=1/C15H14ClN3O2S/c1-2-21-12-5-3-4-10(8-12)14(20)19-15(22)18-13-7-6-11(16)9-17-13/h3-9H,2H2,1H3,(H2,17,18,19,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.815 g/mol  logS: -4.98336  SlogP: 3.2605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00378491  Sterimol/B1: 2.37996  Sterimol/B2: 2.53046  Sterimol/B3: 2.9298
  Sterimol/B4: 6.00845  Sterimol/L: 20.4517 
 
 Surface and Volume Properties
  Accessible surface: 574.054  Positive charged surface: 314.81  Negative charged surface: 259.244  Volume: 295.75
  Hydrophobic surface: 422.807  Hydrophilic surface: 151.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.