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ASINEX-ZINC04161443

 MMsINC code: MMs00312668
Type: Neutral
Formula: C18H18N4O4S
SMILES:   S(CC(=O)NCC(OCC)=O)c1nnc(n1-c1ccccc1)-c1occc1
InChI:   InChI=1/C18H18N4O4S/c1-2-25-16(24)11-19-15(23)12-27-18-21-20-17(14-9-6-10-26-14)22(18)13-7-4-3-5-8-13/h3-10H,2,11-12H2,1H3,(H,19,23)

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Potential Energy
Epot(MMFF94)=86.9128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.432 g/mol  logS: -6.48545  SlogP: 2.2987  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0184784  Sterimol/B1: 3.43182  Sterimol/B2: 3.47137  Sterimol/B3: 5.52143
  Sterimol/B4: 5.77253  Sterimol/L: 21.6113 
 
 Surface and Volume Properties
  Accessible surface: 669.982  Positive charged surface: 397.015  Negative charged surface: 272.967  Volume: 350.75
  Hydrophobic surface: 485.09  Hydrophilic surface: 184.892
 
 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.