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ENAMINE-ZINC03447351

 MMsINC code: MMs01448290
Type: Neutral
Formula: C18H16ClN3OS
SMILES:   Clc1ccc(SCC(=O)Nc2n(nc(c2)C)-c2ccccc2)cc1
InChI:   InChI=1/C18H16ClN3OS/c1-13-11-17(22(21-13)15-5-3-2-4-6-15)20-18(23)12-24-16-9-7-14(19)8-10-16/h2-11H,12H2,1H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=109.66 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.865 g/mol  logS: -5.91556  SlogP: 4.56492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0151097  Sterimol/B1: 2.22076  Sterimol/B2: 2.71281  Sterimol/B3: 2.83682
  Sterimol/B4: 10.1667  Sterimol/L: 17.3938 
 
 Surface and Volume Properties
  Accessible surface: 618.062  Positive charged surface: 288.673  Negative charged surface: 329.389  Volume: 326.875
  Hydrophobic surface: 541.379  Hydrophilic surface: 76.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.