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ENAMINE-ZINC05893751

 MMsINC code: MMs01644524
Type: Neutral
Formula: C13H11NO5S
SMILES:   S1\C(=C/c2ccc(O)cc2)\C(=O)N(CCC(O)=O)C1=O
InChI:   InChI=1/C13H11NO5S/c15-9-3-1-8(2-4-9)7-10-12(18)14(13(19)20-10)6-5-11(16)17/h1-4,7,15H,5-6H2,(H,16,17)/b10-7-

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Potential Energy
Epot(MMFF94)=36.6656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.299 g/mol  logS: -2.50048  SlogP: 1.9032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256422  Sterimol/B1: 2.54235  Sterimol/B2: 2.77534  Sterimol/B3: 3.166
  Sterimol/B4: 5.9231  Sterimol/L: 17.0607 
 
 Surface and Volume Properties
  Accessible surface: 492.743  Positive charged surface: 256.038  Negative charged surface: 236.705  Volume: 245.75
  Hydrophobic surface: 238.054  Hydrophilic surface: 254.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01644525
ENAMINE-ZINC05893751