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ASINEX-ZINC04735907

 MMsINC code: MMs00367663
Type: Neutral
Formula: C19H20N4O4S
SMILES:   S(CC(=O)c1ccc(OC)cc1)c1nnc(n1CC)CNC(=O)c1occc1
InChI:   InChI=1/C19H20N4O4S/c1-3-23-17(11-20-18(25)16-5-4-10-27-16)21-22-19(23)28-12-15(24)13-6-8-14(26-2)9-7-13/h4-10H,3,11-12H2,1-2H3,(H,20,25)

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Potential Energy
Epot(MMFF94)=59.7297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.459 g/mol  logS: -5.47479  SlogP: 3.3374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437848  Sterimol/B1: 2.27903  Sterimol/B2: 3.75807  Sterimol/B3: 4.33961
  Sterimol/B4: 8.76514  Sterimol/L: 21.5563 
 
 Surface and Volume Properties
  Accessible surface: 696.609  Positive charged surface: 410.407  Negative charged surface: 286.201  Volume: 367.5
  Hydrophobic surface: 496.337  Hydrophilic surface: 200.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.