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ENAMINE-ZINC06652283

 MMsINC code: MMs01692840
Type: Neutral
Formula: C17H17ClN4S
SMILES:   Clc1ccccc1C(Sc1nnc(n1N)-c1ccc(cc1)C)C
InChI:   InChI=1/C17H17ClN4S/c1-11-7-9-13(10-8-11)16-20-21-17(22(16)19)23-12(2)14-5-3-4-6-15(14)18/h3-10,12H,19H2,1-2H3/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=84.273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.87 g/mol  logS: -7.57543  SlogP: 4.56952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0206867  Sterimol/B1: 2.91755  Sterimol/B2: 3.75726  Sterimol/B3: 3.98064
  Sterimol/B4: 4.80871  Sterimol/L: 19.0665 
 
 Surface and Volume Properties
  Accessible surface: 583.736  Positive charged surface: 301.364  Negative charged surface: 282.372  Volume: 318.625
  Hydrophobic surface: 459.917  Hydrophilic surface: 123.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.