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PUBCHEM-ZINC02993319

 MMsINC code: MMs02976680
Type: Neutral
Formula: C19H13NO6S2
SMILES:   S1\C(=C\c2oc(cc2)-c2cc(cc(c2)C(O)=O)C(O)=O)\C(=O)N(CC=C)C1=S
InChI:   InChI=1/C19H13NO6S2/c1-2-5-20-16(21)15(28-19(20)27)9-13-3-4-14(26-13)10-6-11(17(22)23)8-12(7-10)18(24)25/h2-4,6-9H,1,5H2,(H,22,23)(H,24,25)/b15-9-

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Potential Energy
Epot(MMFF94)=48.4356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.446 g/mol  logS: -6.81973  SlogP: 3.7302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0152695  Sterimol/B1: 2.4705  Sterimol/B2: 4.02388  Sterimol/B3: 4.71627
  Sterimol/B4: 7.5228  Sterimol/L: 18.9937 
 
 Surface and Volume Properties
  Accessible surface: 645.83  Positive charged surface: 308.905  Negative charged surface: 336.925  Volume: 349.625
  Hydrophobic surface: 277.761  Hydrophilic surface: 368.069
 
 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


MMs02976681
PUBCHEM-ZINC02993319