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ASINEX-ZINC00410463

 MMsINC code: MMs00128426
Type: Neutral
Formula: C15H19N3O2S
SMILES:   S(CC(=O)c1ccc(OC)cc1)c1nnc(n1C)C(C)C
InChI:   InChI=1/C15H19N3O2S/c1-10(2)14-16-17-15(18(14)3)21-9-13(19)11-5-7-12(20-4)8-6-11/h5-8,10H,9H2,1-4H3

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Potential Energy
Epot(MMFF94)=58.5434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.402 g/mol  logS: -4.04599  SlogP: 3.2813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024906  Sterimol/B1: 2.37423  Sterimol/B2: 2.63768  Sterimol/B3: 4.8743
  Sterimol/B4: 6.10192  Sterimol/L: 17.91 
 
 Surface and Volume Properties
  Accessible surface: 578.417  Positive charged surface: 380.55  Negative charged surface: 197.867  Volume: 296.125
  Hydrophobic surface: 420.797  Hydrophilic surface: 157.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.