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PUBCHEM-ZINC05115732

 MMsINC code: MMs03203535
Type: Neutral
Formula: C15H15N3O3S
SMILES:   S(=O)(C)c1cc(OC)c(cc1)-c1[nH]c2c(n1)c(OC)ncc2
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/h4-8H,1-3H3,(H,17,18)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.2004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.369 g/mol  logS: -3.93429  SlogP: 2.3795  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264787  Sterimol/B1: 2.26865  Sterimol/B2: 2.64353  Sterimol/B3: 3.41408
  Sterimol/B4: 8.10846  Sterimol/L: 16.0325 
 
 Surface and Volume Properties
  Accessible surface: 559.812  Positive charged surface: 419.352  Negative charged surface: 140.461  Volume: 285
  Hydrophobic surface: 450.605  Hydrophilic surface: 109.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03203536
PUBCHEM-ZINC05115732