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ENAMINE-ZINC03257881

 MMsINC code: MMs01334734
Type: Ionized
Formula: C21H19N2O6S2-
SMILES:   s1cccc1S(=O)(=O)N(C)c1ccc(OCC(=O)Nc2cc(ccc2C)C(=O)[O-])cc1
InChI:   InChI=1/C21H20N2O6S2/c1-14-5-6-15(21(25)26)12-18(14)22-19(24)13-29-17-9-7-16(8-10-17)23(2)31(27,28)20-4-3-11-30-20/h3-12H,13H2,1-2H3,(H,22,24)(H,25,26)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.1974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.523 g/mol  logS: -5.52444  SlogP: 2.26262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442302  Sterimol/B1: 2.09512  Sterimol/B2: 3.16965  Sterimol/B3: 5.33078
  Sterimol/B4: 7.88671  Sterimol/L: 20.14 
 
 Surface and Volume Properties
  Accessible surface: 716.868  Positive charged surface: 363.572  Negative charged surface: 353.296  Volume: 400.75
  Hydrophobic surface: 523.895  Hydrophilic surface: 192.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  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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Parent related molecule:


MMs01334733
ENAMINE-ZINC03257881