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ENAMINE-ZINC03183726

 MMsINC code: MMs01298616
Type: Neutral
Formula: C14H12N4O2S
SMILES:   S(=O)(=O)(N)c1ccc(\N=C/2\N=C(N)c3c\2cccc3)cc1
InChI:   InChI=1/C14H12N4O2S/c15-13-11-3-1-2-4-12(11)14(18-13)17-9-5-7-10(8-6-9)21(16,19)20/h1-8H,(H2,15,17,18)(H2,16,19,20)

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Potential Energy
Epot(MMFF94)=42.1473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.342 g/mol  logS: -4.38672  SlogP: 1.1312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633262  Sterimol/B1: 2.49135  Sterimol/B2: 3.23194  Sterimol/B3: 3.70279
  Sterimol/B4: 6.57632  Sterimol/L: 15.0707 
 
 Surface and Volume Properties
  Accessible surface: 497.726  Positive charged surface: 269.213  Negative charged surface: 228.513  Volume: 257.875
  Hydrophobic surface: 248.095  Hydrophilic surface: 249.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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


MMs01298617
ENAMINE-ZINC03183726