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CHEMBRIDGE-ZINC00811683

 MMsINC code: MMs00644607
Type: Neutral
Formula: C19H19N3O2S
SMILES:   s1c2nc(cc(c2c(N)c1C(=O)N1CCc2c1cccc2)COC)C
InChI:   InChI=1/C19H19N3O2S/c1-11-9-13(10-24-2)15-16(20)17(25-18(15)21-11)19(23)22-8-7-12-5-3-4-6-14(12)22/h3-6,9H,7-8,10,20H2,1-2H3

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Potential Energy
Epot(MMFF94)=115.378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.446 g/mol  logS: -4.74293  SlogP: 3.80259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00999083  Sterimol/B1: 2.35574  Sterimol/B2: 2.41303  Sterimol/B3: 2.50524
  Sterimol/B4: 8.29484  Sterimol/L: 17.6047 
 
 Surface and Volume Properties
  Accessible surface: 586.273  Positive charged surface: 391.784  Negative charged surface: 189.726  Volume: 327.625
  Hydrophobic surface: 506.369  Hydrophilic surface: 79.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.