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NCID-ZINC01659478

 MMsINC code: MMs02297086
Type: Ionized
Formula: C15H20N5OS+
SMILES:   Sc1nnc(n1\N=C\c1ccccc1O)C[NH+]1CCCCC1
InChI:   InChI=1/C15H19N5OS/c21-13-7-3-2-6-12(13)10-16-20-14(17-18-15(20)22)11-19-8-4-1-5-9-19/h2-3,6-7,10,21H,1,4-5,8-9,11H2,(H,18,22)/p+1/b16-10+

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Potential Energy
Epot(MMFF94)=41.4949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.425 g/mol  logS: -3.57533  SlogP: 0.9898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0904749  Sterimol/B1: 3.48967  Sterimol/B2: 3.71771  Sterimol/B3: 3.79714
  Sterimol/B4: 7.59255  Sterimol/L: 14.5921 
 
 Surface and Volume Properties
  Accessible surface: 552.739  Positive charged surface: 355.661  Negative charged surface: 197.078  Volume: 300.75
  Hydrophobic surface: 413.996  Hydrophilic surface: 138.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs02297085
NCID-ZINC01659478