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ASINEX-ZINC00779195

 MMsINC code: MMs00159119
Type: Neutral
Formula: C17H18N4O2S
SMILES:   S(CC(=O)NCc1occc1)c1nnc(n1C)Cc1ccccc1
InChI:   InChI=1/C17H18N4O2S/c1-21-15(10-13-6-3-2-4-7-13)19-20-17(21)24-12-16(22)18-11-14-8-5-9-23-14/h2-9H,10-12H2,1H3,(H,18,22)

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Potential Energy
Epot(MMFF94)=49.4039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.423 g/mol  logS: -4.82732  SlogP: 3.03297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491856  Sterimol/B1: 2.3877  Sterimol/B2: 3.67423  Sterimol/B3: 4.34264
  Sterimol/B4: 7.47871  Sterimol/L: 18.9965 
 
 Surface and Volume Properties
  Accessible surface: 621.49  Positive charged surface: 361.735  Negative charged surface: 259.755  Volume: 321
  Hydrophobic surface: 482.333  Hydrophilic surface: 139.157
 
 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.