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ASINEX-ZINC01364364

 MMsINC code: MMs00248017
Type: Neutral
Formula: C18H20N4O3S
SMILES:   S(CC(=O)Nc1ccc(OC)cc1)c1nnc(n1CCC)-c1occc1
InChI:   InChI=1/C18H20N4O3S/c1-3-10-22-17(15-5-4-11-25-15)20-21-18(22)26-12-16(23)19-13-6-8-14(24-2)9-7-13/h4-9,11H,3,10,12H2,1-2H3,(H,19,23)

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Potential Energy
Epot(MMFF94)=69.5903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.449 g/mol  logS: -6.32943  SlogP: 3.9539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0119322  Sterimol/B1: 2.13449  Sterimol/B2: 2.82319  Sterimol/B3: 2.98195
  Sterimol/B4: 8.3609  Sterimol/L: 21.7169 
 
 Surface and Volume Properties
  Accessible surface: 655.482  Positive charged surface: 410.99  Negative charged surface: 244.491  Volume: 345.75
  Hydrophobic surface: 515.272  Hydrophilic surface: 140.21
 
 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.