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PUBCHEM-ZINC05319254

 MMsINC code: MMs03239250
Type: Tautomer
Formula: C14H13N3O2S
SMILES:   S(=O)(C)c1cc(OC)c(cc1)-c1nc2-c(n1)c[nH]cc2
InChI:   InChI=1/C14H13N3O2S/c1-19-13-7-9(20(2)18)3-4-10(13)14-16-11-5-6-15-8-12(11)17-14/h3-8,15H,1-2H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.343 g/mol  logS: -3.57265  SlogP: 2.3225  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281859  Sterimol/B1: 2.37158  Sterimol/B2: 2.86156  Sterimol/B3: 3.27602
  Sterimol/B4: 7.38493  Sterimol/L: 15.9797 
 
 Surface and Volume Properties
  Accessible surface: 513.718  Positive charged surface: 317.732  Negative charged surface: 190.009  Volume: 258.375
  Hydrophobic surface: 403.57  Hydrophilic surface: 110.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs03239249
PUBCHEM-ZINC05319254