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ASINEX-ZINC04983892

 MMsINC code: MMs00422008
Type: Ionized
Formula: C12H19N4O3S+
SMILES:   s1ccnc1NC(=O)C[NH+]1CCN(CC1)C(OCC)=O
InChI:   InChI=1/C12H18N4O3S/c1-2-19-12(18)16-6-4-15(5-7-16)9-10(17)14-11-13-3-8-20-11/h3,8H,2,4-7,9H2,1H3,(H,13,14,17)/p+1

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Potential Energy
Epot(MMFF94)=31.1102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.375 g/mol  logS: -1.55129  SlogP: -0.5614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452142  Sterimol/B1: 1.98954  Sterimol/B2: 2.8312  Sterimol/B3: 3.83583
  Sterimol/B4: 6.67044  Sterimol/L: 18.2059 
 
 Surface and Volume Properties
  Accessible surface: 551.332  Positive charged surface: 407.344  Negative charged surface: 143.988  Volume: 276.75
  Hydrophobic surface: 395.828  Hydrophilic surface: 155.504
 
 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:


MMs00422007
ASINEX-ZINC04983892