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PUBCHEM-ZINC06006130

 MMsINC code: MMs03485207
Type: Neutral
Formula: C19H19N4OS+
SMILES:   s1c2cc(ccc2nc1NC(=O)C[n+]1c2c([nH]c1CC)cccc2)C
InChI:   InChI=1/C19H18N4OS/c1-3-17-20-13-6-4-5-7-15(13)23(17)11-18(24)22-19-21-14-9-8-12(2)10-16(14)25-19/h4-10H,3,11H2,1-2H3,(H,21,22,24)/p+1

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Potential Energy
Epot(MMFF94)=69.6675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.454 g/mol  logS: -5.62546  SlogP: 3.84099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104171  Sterimol/B1: 2.53035  Sterimol/B2: 2.78827  Sterimol/B3: 5.74318
  Sterimol/B4: 8.55316  Sterimol/L: 16.9007 
 
 Surface and Volume Properties
  Accessible surface: 612.744  Positive charged surface: 370.534  Negative charged surface: 242.21  Volume: 333.75
  Hydrophobic surface: 486.346  Hydrophilic surface: 126.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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: no related molecules available.