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ASINEX-ZINC04983864

 MMsINC code: MMs00421996
Type: Ionized
Formula: C16H21N4O3S+
SMILES:   s1c2c(nc1NC(=O)C[NH+]1CCN(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)/p+1

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Potential Energy
Epot(MMFF94)=44.8537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.435 g/mol  logS: -3.36677  SlogP: 0.5918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397818  Sterimol/B1: 2.08422  Sterimol/B2: 3.07721  Sterimol/B3: 4.43702
  Sterimol/B4: 7.16967  Sterimol/L: 20.3855 
 
 Surface and Volume Properties
  Accessible surface: 624.285  Positive charged surface: 434.877  Negative charged surface: 189.407  Volume: 323.75
  Hydrophobic surface: 464.564  Hydrophilic surface: 159.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00421995
ASINEX-ZINC04983864