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CHEMSTAR-ZINC01469710

 MMsINC code: MMs01078672
Type: Neutral
Formula: C13H11NO5S
SMILES:   S1\C(=C\c2ccc(OC)cc2)\C(=O)N(CC(O)=O)C1=O
InChI:   InChI=1/C13H11NO5S/c1-19-9-4-2-8(3-5-9)6-10-12(17)14(7-11(15)16)13(18)20-10/h2-6H,7H2,1H3,(H,15,16)/b10-6+

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Potential Energy
Epot(MMFF94)=45.5153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.299 g/mol  logS: -3.03089  SlogP: 1.8161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051137  Sterimol/B1: 2.85379  Sterimol/B2: 3.03478  Sterimol/B3: 3.17844
  Sterimol/B4: 7.10297  Sterimol/L: 13.5399 
 
 Surface and Volume Properties
  Accessible surface: 486.595  Positive charged surface: 276.646  Negative charged surface: 209.95  Volume: 246.25
  Hydrophobic surface: 271.611  Hydrophilic surface: 214.984
 
 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


MMs01078673
CHEMSTAR-ZINC01469710