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IBS-ZINC05070487

 MMsINC code: MMs01921109
Type: Neutral
Formula: C13H13N3O3S
SMILES:   S(\C(=C\c1cc(OC)ccc1)\C(O)=O)c1[nH]nc(n1)C
InChI:   InChI=1/C13H13N3O3S/c1-8-14-13(16-15-8)20-11(12(17)18)7-9-4-3-5-10(6-9)19-2/h3-7H,1-2H3,(H,17,18)(H,14,15,16)/b11-7-

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Potential Energy
Epot(MMFF94)=83.7725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.331 g/mol  logS: -3.9843  SlogP: 2.33952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16205  Sterimol/B1: 2.86697  Sterimol/B2: 3.39932  Sterimol/B3: 5.51642
  Sterimol/B4: 6.07395  Sterimol/L: 14.3788 
 
 Surface and Volume Properties
  Accessible surface: 518.443  Positive charged surface: 328.584  Negative charged surface: 189.859  Volume: 258.5
  Hydrophobic surface: 341.868  Hydrophilic surface: 176.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs01921110
IBS-ZINC05070487