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PUBCHEM-ZINC02969606

 MMsINC code: MMs02969132
Type: Neutral
Formula: C18H13NO6S2
SMILES:   S1\C(=C/c2oc(cc2)-c2ccccc2C(OC)=O)\C(=O)N(CC(O)=O)C1=S
InChI:   InChI=1/C18H13NO6S2/c1-24-17(23)12-5-3-2-4-11(12)13-7-6-10(25-13)8-14-16(22)19(9-15(20)21)18(26)27-14/h2-8H,9H2,1H3,(H,20,21)/b14-8-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.9588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.435 g/mol  logS: -6.76227  SlogP: 3.019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110957  Sterimol/B1: 2.48304  Sterimol/B2: 2.5487  Sterimol/B3: 5.57354
  Sterimol/B4: 8.68339  Sterimol/L: 16.7548 
 
 Surface and Volume Properties
  Accessible surface: 611.369  Positive charged surface: 330.527  Negative charged surface: 280.842  Volume: 339.125
  Hydrophobic surface: 377.253  Hydrophilic surface: 234.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs02969133
PUBCHEM-ZINC02969606