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ENAMINE-ZINC03225845

 MMsINC code: MMs01315988
Type: Neutral
Formula: C17H15ClN4OS
SMILES:   Clc1cc2nccc(NNC(=S)Nc3ccccc3OC)c2cc1
InChI:   InChI=1/C17H15ClN4OS/c1-23-16-5-3-2-4-14(16)20-17(24)22-21-13-8-9-19-15-10-11(18)6-7-12(13)15/h2-10H,1H3,(H,19,21)(H2,20,22,24)

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Potential Energy
Epot(MMFF94)=132.647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.853 g/mol  logS: -5.35762  SlogP: 4.2103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434447  Sterimol/B1: 2.17123  Sterimol/B2: 2.84454  Sterimol/B3: 4.57486
  Sterimol/B4: 8.12778  Sterimol/L: 16.4642 
 
 Surface and Volume Properties
  Accessible surface: 596.458  Positive charged surface: 317.126  Negative charged surface: 274.054  Volume: 316.75
  Hydrophobic surface: 478.513  Hydrophilic surface: 117.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.