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PUBCHEM-ZINC05419631

 MMsINC code: MMs03263381
Type: Neutral
Formula: C14H15N3O3S
SMILES:   S(O)(=O)(=O)c1cc(C)c(N=Nc2cc(C)c(N)cc2)cc1
InChI:   InChI=1/C14H15N3O3S/c1-9-7-11(3-5-13(9)15)16-17-14-6-4-12(8-10(14)2)21(18,19)20/h3-8H,15H2,1-2H3,(H,18,19,20)/b17-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.3878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.358 g/mol  logS: -3.36957  SlogP: 2.98204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0118549  Sterimol/B1: 2.37418  Sterimol/B2: 2.60266  Sterimol/B3: 3.00356
  Sterimol/B4: 6.57754  Sterimol/L: 16.6794 
 
 Surface and Volume Properties
  Accessible surface: 534.443  Positive charged surface: 281.388  Negative charged surface: 253.054  Volume: 271.5
  Hydrophobic surface: 362.239  Hydrophilic surface: 172.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03263382
PUBCHEM-ZINC05419631