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PUBCHEM-ZINC05115732

 MMsINC code: MMs03203536
Type: Tautomer
Formula: C15H15N3O3S
SMILES:   S(=O)(C)c1cc(OC)c(cc1)-c1nc2-c(n1)cc[nH]c2OC
InChI:   InChI=1/C15H15N3O3S/c1-20-12-8-9(22(3)19)4-5-10(12)14-17-11-6-7-16-15(21-2)13(11)18-14/h4-8,16H,1-3H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.369 g/mol  logS: -3.93429  SlogP: 2.3311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250969  Sterimol/B1: 2.27299  Sterimol/B2: 2.6529  Sterimol/B3: 3.4137
  Sterimol/B4: 8.1418  Sterimol/L: 16.0522 
 
 Surface and Volume Properties
  Accessible surface: 560.213  Positive charged surface: 379.519  Negative charged surface: 174.442  Volume: 284.375
  Hydrophobic surface: 456.647  Hydrophilic surface: 103.566
 
 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:


MMs03203535
PUBCHEM-ZINC05115732