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ENAMINE-ZINC04135538

 MMsINC code: MMs01531454
Type: Neutral
Formula: C19H19N6O3S+
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc(N\N=C(\C#N)/c2[nH+]c3c([nH]2)cccc3)c
cc1
InChI:   InChI=1/C19H18N6O3S/c20-13-18(19-21-16-6-1-2-7-17(16)22-19)24-23-14-4-3-5-15(12-14)29(26,27)25-8-10-28-11-9-25/h1-7,12,23H,8-11H2,(H,21,22)/p+1/b24-18+

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Potential Energy
Epot(MMFF94)=94.0331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.466 g/mol  logS: -4.11525  SlogP: 1.34268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660044  Sterimol/B1: 2.50581  Sterimol/B2: 4.17872  Sterimol/B3: 4.65177
  Sterimol/B4: 7.93418  Sterimol/L: 19.0189 
 
 Surface and Volume Properties
  Accessible surface: 653.542  Positive charged surface: 396.465  Negative charged surface: 257.077  Volume: 364.75
  Hydrophobic surface: 415.006  Hydrophilic surface: 238.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01531455
ENAMINE-ZINC04135538