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ASINEX-ZINC04792703

 MMsINC code: MMs00371015
Type: Neutral
Formula: C12H22N4OS
SMILES:   s1cc(nc1NC(=O)CNCCN(CC)CC)C
InChI:   InChI=1/C12H22N4OS/c1-4-16(5-2)7-6-13-8-11(17)15-12-14-10(3)9-18-12/h9,13H,4-8H2,1-3H3,(H,14,15,17)

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Potential Energy
Epot(MMFF94)=52.781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.401 g/mol  logS: -1.69098  SlogP: 1.32142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0268004  Sterimol/B1: 2.2431  Sterimol/B2: 2.49388  Sterimol/B3: 4.02228
  Sterimol/B4: 6.42796  Sterimol/L: 18.1801 
 
 Surface and Volume Properties
  Accessible surface: 555.897  Positive charged surface: 395.654  Negative charged surface: 160.244  Volume: 272.5
  Hydrophobic surface: 418.81  Hydrophilic surface: 137.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00371016
ASINEX-ZINC04792703