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ENAMINE-ZINC04997026

 MMsINC code: MMs01573719
Type: Neutral
Formula: C20H24N2O6S
SMILES:   s1cccc1C(=O)Nc1cc(OC)c(OC)cc1C(OCC(=O)NC(CC)C)=O
InChI:   InChI=1/C20H24N2O6S/c1-5-12(2)21-18(23)11-28-20(25)13-9-15(26-3)16(27-4)10-14(13)22-19(24)17-7-6-8-29-17/h6-10,12H,5,11H2,1-4H3,(H,21,23)(H,22,24)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.486 g/mol  logS: -4.67279  SlogP: 3.0891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401524  Sterimol/B1: 2.13267  Sterimol/B2: 5.49278  Sterimol/B3: 6.48139
  Sterimol/B4: 8.82928  Sterimol/L: 17.4206 
 
 Surface and Volume Properties
  Accessible surface: 721.188  Positive charged surface: 489.052  Negative charged surface: 232.136  Volume: 386.625
  Hydrophobic surface: 564.647  Hydrophilic surface: 156.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.