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ENAMINE-ZINC03434211

MMsINC code: MMs01439500

Type: Neutral
Formula: C21H20N2O4S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)CNC(=O)COc1ccccc1-c1ccccc1
InChI:   InChI=1/C21H20N2O4S/c22-28(25,26)18-12-10-16(11-13-18)14-23-21(24)15-27-20-9-5-4-8-19(20)17-6-2-1-3-7-17/h1-13H,14-15H2,(H,23,24)(H2,22,25,26)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=65.7032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.467 g/mol  logS: -6.02872  SlogP: 2.9626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348352  Sterimol/B1: 2.5354  Sterimol/B2: 3.58219  Sterimol/B3: 3.65599
  Sterimol/B4: 9.36764  Sterimol/L: 19.6097 
 
 Surface and Volume Properties
  Accessible surface: 682.639  Positive charged surface: 379.415  Negative charged surface: 298.438  Volume: 362.375
  Hydrophobic surface: 500.701  Hydrophilic surface: 181.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01439501
ENAMINE-ZINC03434211