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ASINEX-ZINC00780172

 MMsINC code: MMs00160077
Type: Neutral
Formula: C17H18N4O3S
SMILES:   S(CC(=O)N)c1nnc(n1Cc1occc1)COc1ccc(cc1)C
InChI:   InChI=1/C17H18N4O3S/c1-12-4-6-13(7-5-12)24-10-16-19-20-17(25-11-15(18)22)21(16)9-14-3-2-8-23-14/h2-8H,9-11H2,1H3,(H2,18,22)

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Potential Energy
Epot(MMFF94)=58.3006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.422 g/mol  logS: -5.42258  SlogP: 2.91702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526773  Sterimol/B1: 3.38292  Sterimol/B2: 3.58721  Sterimol/B3: 4.05212
  Sterimol/B4: 6.5647  Sterimol/L: 19.1283 
 
 Surface and Volume Properties
  Accessible surface: 612.962  Positive charged surface: 353.186  Negative charged surface: 259.776  Volume: 329.5
  Hydrophobic surface: 414.306  Hydrophilic surface: 198.656
 
 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.