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ASINEX-ZINC04968596

 MMsINC code: MMs00417605
Type: Ionized
Formula: C13H22N3OS+
SMILES:   s1c(cnc1NC(=O)C([NH+]1CCC(CC1)C)C)C
InChI:   InChI=1/C13H21N3OS/c1-9-4-6-16(7-5-9)11(3)12(17)15-13-14-8-10(2)18-13/h8-9,11H,4-7H2,1-3H3,(H,14,15,17)/p+1/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=24.1591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.405 g/mol  logS: -2.84181  SlogP: 1.09332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0550735  Sterimol/B1: 3.42793  Sterimol/B2: 3.43008  Sterimol/B3: 3.61458
  Sterimol/B4: 4.93211  Sterimol/L: 16.8993 
 
 Surface and Volume Properties
  Accessible surface: 521.584  Positive charged surface: 376.164  Negative charged surface: 145.42  Volume: 269.125
  Hydrophobic surface: 415.199  Hydrophilic surface: 106.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00417604
ASINEX-ZINC04968596