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PUBCHEM-ZINC03598203

 MMsINC code: MMs03018416
Type: Neutral
Formula: C19H19N3O5S2
SMILES:   s1c2c(nc1S(=O)(=O)NC(C(=O)NC(C(OC)=O)C)c1ccccc1)cccc2
InChI:   InChI=1/C19H19N3O5S2/c1-12(18(24)27-2)20-17(23)16(13-8-4-3-5-9-13)22-29(25,26)19-21-14-10-6-7-11-15(14)28-19/h3-12,16,22H,1-2H3,(H,20,23)/t12-,16+/m1/s1

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Potential Energy
Epot(MMFF94)=92.023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.509 g/mol  logS: -5.18556  SlogP: 2.0891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15362  Sterimol/B1: 2.22051  Sterimol/B2: 6.03029  Sterimol/B3: 6.29124
  Sterimol/B4: 7.50074  Sterimol/L: 14.5365 
 
 Surface and Volume Properties
  Accessible surface: 687.887  Positive charged surface: 383.19  Negative charged surface: 304.697  Volume: 373.75
  Hydrophobic surface: 507.945  Hydrophilic surface: 179.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.