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ASINEX-ZINC04130549

 MMsINC code: MMs00307786
Type: Ionized
Formula: C22H27N4OS+
SMILES:   S(CC[NH+]1CCCCC1)c1nnc(n1Cc1ccccc1)-c1ccc(O)cc1
InChI:   InChI=1/C22H26N4OS/c27-20-11-9-19(10-12-20)21-23-24-22(26(21)17-18-7-3-1-4-8-18)28-16-15-25-13-5-2-6-14-25/h1,3-4,7-12,27H,2,5-6,13-17H2/p+1

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Potential Energy
Epot(MMFF94)=55.9306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.551 g/mol  logS: -6.21979  SlogP: 3.1263  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0589291  Sterimol/B1: 2.30835  Sterimol/B2: 3.59965  Sterimol/B3: 4.3398
  Sterimol/B4: 8.33663  Sterimol/L: 19.5065 
 
 Surface and Volume Properties
  Accessible surface: 679.142  Positive charged surface: 460.563  Negative charged surface: 218.579  Volume: 395.625
  Hydrophobic surface: 532.976  Hydrophilic surface: 146.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00307785
ASINEX-ZINC04130549