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ENAMINE-ZINC04748472

 MMsINC code: MMs01551609
Type: Neutral
Formula: C20H18N2O6S
SMILES:   S1C(Nc2ccc(cc2)C(O)=O)C(=O)N(Cc2ccc(cc2)C(OCC)=O)C1=O
InChI:   InChI=1/C20H18N2O6S/c1-2-28-19(26)14-5-3-12(4-6-14)11-22-17(23)16(29-20(22)27)21-15-9-7-13(8-10-15)18(24)25/h3-10,16,21H,2,11H2,1H3,(H,24,25)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.438 g/mol  logS: -5.15888  SlogP: 3.4615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516382  Sterimol/B1: 2.31378  Sterimol/B2: 3.29313  Sterimol/B3: 4.45783
  Sterimol/B4: 6.84095  Sterimol/L: 22.181 
 
 Surface and Volume Properties
  Accessible surface: 670.526  Positive charged surface: 384.419  Negative charged surface: 286.107  Volume: 362.25
  Hydrophobic surface: 392.94  Hydrophilic surface: 277.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01551610
ENAMINE-ZINC04748472