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IBS-ZINC05346226

 MMsINC code: MMs01941848
Type: Neutral
Formula: C17H12N2O6S2
SMILES:   S1\C(=C/c2sccc2)\C(=O)N(CC(=O)Nc2ccc(O)cc2C(O)=O)C1=O
InChI:   InChI=1/C17H12N2O6S2/c20-9-3-4-12(11(6-9)16(23)24)18-14(21)8-19-15(22)13(27-17(19)25)7-10-2-1-5-26-10/h1-7,20H,8H2,(H,18,21)(H,23,24)/b13-7-

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Potential Energy
Epot(MMFF94)=79.8363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.423 g/mol  logS: -4.39522  SlogP: 2.8269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713061  Sterimol/B1: 3.08773  Sterimol/B2: 3.96445  Sterimol/B3: 5.17579
  Sterimol/B4: 6.00255  Sterimol/L: 17.9674 
 
 Surface and Volume Properties
  Accessible surface: 604.182  Positive charged surface: 298.246  Negative charged surface: 305.936  Volume: 326.125
  Hydrophobic surface: 331.644  Hydrophilic surface: 272.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs01941849
IBS-ZINC05346226