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ASINEX-ZINC00797000

 MMsINC code: MMs00168144
Type: Neutral
Formula: C17H18N4O3S
SMILES:   S(CC(=O)Nc1ccccc1OC)c1nnc(n1CC)-c1occc1
InChI:   InChI=1/C17H18N4O3S/c1-3-21-16(14-9-6-10-24-14)19-20-17(21)25-11-15(22)18-12-7-4-5-8-13(12)23-2/h4-10H,3,11H2,1-2H3,(H,18,22)

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Potential Energy
Epot(MMFF94)=74.2528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.422 g/mol  logS: -6.12766  SlogP: 3.5638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0123427  Sterimol/B1: 2.42097  Sterimol/B2: 2.58596  Sterimol/B3: 3.26249
  Sterimol/B4: 7.71059  Sterimol/L: 19.4132 
 
 Surface and Volume Properties
  Accessible surface: 626.061  Positive charged surface: 391.204  Negative charged surface: 234.857  Volume: 331.5
  Hydrophobic surface: 492.385  Hydrophilic surface: 133.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.