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ENAMINE-ZINC03481213

 MMsINC code: MMs01466119
Type: Neutral
Formula: C19H18ClN3O2S
SMILES:   Clc1ccccc1-c1nnc(SCC(OCC)=O)n1Cc1ccccc1
InChI:   InChI=1/C19H18ClN3O2S/c1-2-25-17(24)13-26-19-22-21-18(15-10-6-7-11-16(15)20)23(19)12-14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3

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Potential Energy
Epot(MMFF94)=68.4151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.891 g/mol  logS: -7.42376  SlogP: 4.5684  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0607612  Sterimol/B1: 3.40475  Sterimol/B2: 4.18127  Sterimol/B3: 4.39993
  Sterimol/B4: 6.96417  Sterimol/L: 18.8245 
 
 Surface and Volume Properties
  Accessible surface: 641.476  Positive charged surface: 353.611  Negative charged surface: 287.865  Volume: 354.875
  Hydrophobic surface: 509.224  Hydrophilic surface: 132.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.