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IBS-ZINC05092509

 MMsINC code: MMs01921950
Type: Neutral
Formula: C13H13N3O3S
SMILES:   S(\C(=C\c1ccc(OC)cc1)\C(O)=O)c1[nH]nc(n1)C
InChI:   InChI=1/C13H13N3O3S/c1-8-14-13(16-15-8)20-11(12(17)18)7-9-3-5-10(19-2)6-4-9/h3-7H,1-2H3,(H,17,18)(H,14,15,16)/b11-7-

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Potential Energy
Epot(MMFF94)=85.5153 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: 0.143071  Sterimol/B1: 2.7739  Sterimol/B2: 3.04685  Sterimol/B3: 5.11649
  Sterimol/B4: 6.55859  Sterimol/L: 14.8739 
 
 Surface and Volume Properties
  Accessible surface: 513.867  Positive charged surface: 326.366  Negative charged surface: 187.501  Volume: 258.5
  Hydrophobic surface: 339.404  Hydrophilic surface: 174.463
 
 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


MMs01921951
IBS-ZINC05092509