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ASINEX-ZINC00422370

 MMsINC code: MMs00134255
Type: Neutral
Formula: C11H20N5S+
SMILES:   S(CC[NH+]1CCCCC1)c1nc(N)cc(n1)N
InChI:   InChI=1/C11H19N5S/c12-9-8-10(13)15-11(14-9)17-7-6-16-4-2-1-3-5-16/h8H,1-7H2,(H4,12,13,14,15)/p+1

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Potential Energy
Epot(MMFF94)=-15.8987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.382 g/mol  logS: -2.60281  SlogP: -0.1981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0426292  Sterimol/B1: 3.10801  Sterimol/B2: 3.41815  Sterimol/B3: 3.8002
  Sterimol/B4: 4.83266  Sterimol/L: 15.7485 
 
 Surface and Volume Properties
  Accessible surface: 507.636  Positive charged surface: 394.07  Negative charged surface: 113.566  Volume: 250.5
  Hydrophobic surface: 265.327  Hydrophilic surface: 242.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules


MMs00134256
ASINEX-ZINC00422370