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IBS-ZINC02378629

 MMsINC code: MMs01847708
Type: Neutral
Formula: C14H15N3O3S
SMILES:   S(\C(=C/c1ccc(OCC)cc1)\C(O)=O)c1nc([nH]n1)C
InChI:   InChI=1/C14H15N3O3S/c1-3-20-11-6-4-10(5-7-11)8-12(13(18)19)21-14-15-9(2)16-17-14/h4-8H,3H2,1-2H3,(H,18,19)(H,15,16,17)/b12-8-

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Potential Energy
Epot(MMFF94)=73.3932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.358 g/mol  logS: -4.31151  SlogP: 2.72962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0732392  Sterimol/B1: 3.50936  Sterimol/B2: 3.98875  Sterimol/B3: 4.01634
  Sterimol/B4: 7.5398  Sterimol/L: 15.4071 
 
 Surface and Volume Properties
  Accessible surface: 556.757  Positive charged surface: 345.546  Negative charged surface: 211.211  Volume: 276.25
  Hydrophobic surface: 368.987  Hydrophilic surface: 187.77
 
 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


MMs01847709
IBS-ZINC02378629