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PUBCHEM-ZINC02993318

 MMsINC code: MMs02976678
Type: Neutral
Formula: C16H12N2O6S3
SMILES:   S1\C(=C/c2oc(cc2)-c2cc(S(=O)(=O)N)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,(H,19,20)(H2,17,22,23)/b13-7-

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Potential Energy
Epot(MMFF94)=24.8515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.478 g/mol  logS: -6.60715  SlogP: 1.8798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0307328  Sterimol/B1: 3.25507  Sterimol/B2: 3.36229  Sterimol/B3: 5.24445
  Sterimol/B4: 6.67058  Sterimol/L: 16.9507 
 
 Surface and Volume Properties
  Accessible surface: 621.906  Positive charged surface: 274.359  Negative charged surface: 347.547  Volume: 334.625
  Hydrophobic surface: 269.012  Hydrophilic surface: 352.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02976679
PUBCHEM-ZINC02993318