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PUBCHEM-ZINC02993318

 MMsINC code: MMs02976679
Type: Ionized
Formula: C16H10N2O6S3-2
SMILES:   S1\C(=C/c2oc(cc2)-c2cc(S(=O)([O-])=[NH])ccc2)\C(=O)N(CC(=O)[
O-])C1=S
InChI:   InChI=1/C16H12N2O6S3/c17-27(22,23)11-3-1-2-9(6-11)12-5-4-10(24-12)7-13-15(21)18(8-14(19)20)16(25)26-13/h1-7H,8H2,(H3,17,19,20,22,23)/p-2/b13-7-

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Potential Energy
Epot(MMFF94)=42.9927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.462 g/mol  logS: -6.89199  SlogP: 0.8693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0284356  Sterimol/B1: 3.28916  Sterimol/B2: 4.25146  Sterimol/B3: 5.18247
  Sterimol/B4: 6.39996  Sterimol/L: 17.3604 
 
 Surface and Volume Properties
  Accessible surface: 614.119  Positive charged surface: 221.648  Negative charged surface: 392.471  Volume: 331.375
  Hydrophobic surface: 296.517  Hydrophilic surface: 317.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 5  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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Parent related molecule:


MMs02976678
PUBCHEM-ZINC02993318