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ENAMINE-ZINC05071663

 MMsINC code: MMs01582965
Type: Neutral
Formula: C22H18N5S+
SMILES:   s1c2c(nc1N\N=C(\Cc1[nH+]c3c([nH]1)cccc3)/c1ccccc1)cccc2
InChI:   InChI=1/C22H17N5S/c1-2-8-15(9-3-1)19(14-21-23-16-10-4-5-11-17(16)24-21)26-27-22-25-18-12-6-7-13-20(18)28-22/h1-13H,14H2,(H,23,24)(H,25,27)/p+1/b26-19+

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Potential Energy
Epot(MMFF94)=73.8238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.487 g/mol  logS: -6.64906  SlogP: 4.65057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107015  Sterimol/B1: 2.59516  Sterimol/B2: 3.20774  Sterimol/B3: 5.16975
  Sterimol/B4: 11.264  Sterimol/L: 16.3337 
 
 Surface and Volume Properties
  Accessible surface: 658.275  Positive charged surface: 372.536  Negative charged surface: 285.739  Volume: 366
  Hydrophobic surface: 567.473  Hydrophilic surface: 90.802
 
 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: 0
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Ions/Tautomers related molecules


MMs01582966
ENAMINE-ZINC05071663