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ENAMINE-ZINC01469711

 MMsINC code: MMs01241534
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)=55.9801 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: 0.0275631  Sterimol/B1: 3.0627  Sterimol/B2: 3.09672  Sterimol/B3: 3.22308
  Sterimol/B4: 5.88413  Sterimol/L: 16.685 
 
 Surface and Volume Properties
  Accessible surface: 491.178  Positive charged surface: 276.34  Negative charged surface: 214.838  Volume: 247.25
  Hydrophobic surface: 272.914  Hydrophilic surface: 218.264
 
 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


MMs01241535
ENAMINE-ZINC01469711