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ASINEX-ZINC04983864

MMsINC code: MMs00421995

Type: Neutral
Formula: C16H20N4O3S
SMILES:   s1c2c(nc1NC(=O)CN1CCN(CC1)C(OCC)=O)cccc2
InChI:   InChI=1/C16H20N4O3S/c1-2-23-16(22)20-9-7-19(8-10-20)11-14(21)18-15-17-12-5-3-4-6-13(12)24-15/h3-6H,2,7-11H2,1H3,(H,17,18,21)

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Potential Energy
Epot(MMFF94)=69.8572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.427 g/mol  logS: -3.39116  SlogP: 2.0089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296658  Sterimol/B1: 2.11784  Sterimol/B2: 2.36687  Sterimol/B3: 4.34865
  Sterimol/B4: 7.75546  Sterimol/L: 19.7176 
 
 Surface and Volume Properties
  Accessible surface: 613.475  Positive charged surface: 432.397  Negative charged surface: 181.079  Volume: 316.75
  Hydrophobic surface: 478.865  Hydrophilic surface: 134.61
 
 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


MMs00421996
ASINEX-ZINC04983864