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PUBCHEM-ZINC03583964

 MMsINC code: MMs03017297
Type: Neutral
Formula: C19H16N2O6S2
SMILES:   S1(=O)(=O)N(S(=O)(=O)c2c1cccc2)NC(=O)C(Oc1c2c(ccc1)cccc2)C
InChI:   InChI=1/C19H16N2O6S2/c1-13(27-16-10-6-8-14-7-2-3-9-15(14)16)19(22)20-21-28(23,24)17-11-4-5-12-18(17)29(21,25)26/h2-13H,1H3,(H,20,22)/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.477 g/mol  logS: -6.13526  SlogP: 2.0315  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586424  Sterimol/B1: 2.27279  Sterimol/B2: 2.55506  Sterimol/B3: 5.49911
  Sterimol/B4: 7.52424  Sterimol/L: 18.8328 
 
 Surface and Volume Properties
  Accessible surface: 640.588  Positive charged surface: 286.436  Negative charged surface: 345.02  Volume: 350
  Hydrophobic surface: 456.703  Hydrophilic surface: 183.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.