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ENAMINE-ZINC03276129

 MMsINC code: MMs01345291
Type: Neutral
Formula: C19H19BrN2O5S
SMILES:   Brc1cc(S(=O)(=O)NC(Cc2c3c([nH]c2)cccc3)C(O)=O)c(OCC)cc1
InChI:   InChI=1/C19H19BrN2O5S/c1-2-27-17-8-7-13(20)10-18(17)28(25,26)22-16(19(23)24)9-12-11-21-15-6-4-3-5-14(12)15/h3-8,10-11,16,21-22H,2,9H2,1H3,(H,23,24)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.6499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.34 g/mol  logS: -4.80595  SlogP: 3.30327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.535885  Sterimol/B1: 2.28315  Sterimol/B2: 3.75176  Sterimol/B3: 6.33805
  Sterimol/B4: 9.28348  Sterimol/L: 12.094 
 
 Surface and Volume Properties
  Accessible surface: 568.635  Positive charged surface: 286.976  Negative charged surface: 278.85  Volume: 373.75
  Hydrophobic surface: 379.084  Hydrophilic surface: 189.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs01345292
ENAMINE-ZINC03276129