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PUBCHEM-ZINC05929607

MMsINC code: MMs03448545

Type: Ionized
Formula: C19H18N3O5S-
SMILES:   S(=O)(=O)(NC(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-])c1ccc(cc1)C
InChI:   InChI=1/C19H19N3O5S/c1-12-6-8-14(9-7-12)28(26,27)22-19(25)21-17(18(23)24)10-13-11-20-16-5-3-2-4-15(13)16/h2-9,11,17,20H,10H2,1H3,(H,23,24)(H2,21,22,25)/p-1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=-7.64655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.435 g/mol  logS: -4.50076  SlogP: 0.82539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184572  Sterimol/B1: 3.5316  Sterimol/B2: 5.45174  Sterimol/B3: 5.61184
  Sterimol/B4: 6.44004  Sterimol/L: 15.1574 
 
 Surface and Volume Properties
  Accessible surface: 627.803  Positive charged surface: 333.355  Negative charged surface: 291.58  Volume: 351.625
  Hydrophobic surface: 412.808  Hydrophilic surface: 214.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 2  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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MMs03448544
PUBCHEM-ZINC05929607