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IBS-ZINC05346226

 MMsINC code: MMs01941849
Type: Ionized
Formula: C17H11N2O6S2-
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)/p-1/b13-7-

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Potential Energy
Epot(MMFF94)=12.1486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.415 g/mol  logS: -4.65567  SlogP: 1.4922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321976  Sterimol/B1: 3.83991  Sterimol/B2: 4.12301  Sterimol/B3: 4.22045
  Sterimol/B4: 4.98316  Sterimol/L: 19.0998 
 
 Surface and Volume Properties
  Accessible surface: 610.206  Positive charged surface: 249.628  Negative charged surface: 360.578  Volume: 326.125
  Hydrophobic surface: 338.755  Hydrophilic surface: 271.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 2  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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MMs01941848
IBS-ZINC05346226