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ASINEX-ZINC04968738

 MMsINC code: MMs00417819
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-/m1/s1

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Potential Energy
Epot(MMFF94)=86.592 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: 0.0473513  Sterimol/B1: 2.15277  Sterimol/B2: 2.58448  Sterimol/B3: 4.29785
  Sterimol/B4: 6.32489  Sterimol/L: 16.9889 
 
 Surface and Volume Properties
  Accessible surface: 532.36  Positive charged surface: 391.797  Negative charged surface: 140.563  Volume: 277.125
  Hydrophobic surface: 435.157  Hydrophilic surface: 97.203
 
 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


MMs00417820
ASINEX-ZINC04968738