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ASINEX-ZINC04968736

 MMsINC code: MMs00417817
Type: Neutral
Formula: C13H22N4OS
SMILES:   s1c(cnc1NC(=O)C(N1CCN(CC1)CC)C)C
InChI:   InChI=1/C13H22N4OS/c1-4-16-5-7-17(8-6-16)11(3)12(18)15-13-14-9-10(2)19-13/h9,11H,4-8H2,1-3H3,(H,14,15,18)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=82.9636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.412 g/mol  logS: -1.97077  SlogP: 1.41602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445934  Sterimol/B1: 3.14198  Sterimol/B2: 3.32543  Sterimol/B3: 3.60592
  Sterimol/B4: 4.92491  Sterimol/L: 17.9387 
 
 Surface and Volume Properties
  Accessible surface: 537.351  Positive charged surface: 397.874  Negative charged surface: 139.477  Volume: 278.25
  Hydrophobic surface: 437.456  Hydrophilic surface: 99.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00417818
ASINEX-ZINC04968736