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CHEMBRIDGE-ZINC02828843

 MMsINC code: MMs00721646
Type: Neutral
Formula: C14H11NO4S
SMILES:   S1\C(=C\c2ccc(cc2)C(O)=O)\C(=O)N(CC=C)C1=O
InChI:   InChI=1/C14H11NO4S/c1-2-7-15-12(16)11(20-14(15)19)8-9-3-5-10(6-4-9)13(17)18/h2-6,8H,1,7H2,(H,17,18)/b11-8-

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Potential Energy
Epot(MMFF94)=48.2937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.311 g/mol  logS: -3.4503  SlogP: 2.6071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027316  Sterimol/B1: 2.38995  Sterimol/B2: 3.80191  Sterimol/B3: 3.97132
  Sterimol/B4: 4.67172  Sterimol/L: 16.4745 
 
 Surface and Volume Properties
  Accessible surface: 493.829  Positive charged surface: 246.337  Negative charged surface: 247.492  Volume: 250.75
  Hydrophobic surface: 236.04  Hydrophilic surface: 257.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00721647
CHEMBRIDGE-ZINC02828843