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IBS-ZINC02430381

 MMsINC code: MMs01861556
Type: Neutral
Formula: C12H11NO4S2
SMILES:   S1\C(=C/c2sccc2)\C(=O)N(CCCC(O)=O)C1=O
InChI:   InChI=1/C12H11NO4S2/c14-10(15)4-1-5-13-11(16)9(19-12(13)17)7-8-3-2-6-18-8/h2-3,6-7H,1,4-5H2,(H,14,15)/b9-7-

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Potential Energy
Epot(MMFF94)=26.2291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.355 g/mol  logS: -2.87087  SlogP: 2.6492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485843  Sterimol/B1: 3.19159  Sterimol/B2: 3.28968  Sterimol/B3: 3.80668
  Sterimol/B4: 5.13336  Sterimol/L: 16.7778 
 
 Surface and Volume Properties
  Accessible surface: 488.824  Positive charged surface: 237.902  Negative charged surface: 250.922  Volume: 247.875
  Hydrophobic surface: 287.755  Hydrophilic surface: 201.069
 
 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


MMs01861557
IBS-ZINC02430381