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ENAMINE-ZINC05169858

 MMsINC code: MMs01594651
Type: Neutral
Formula: C22H22N2O3S
SMILES:   S(CC(=O)NCC1Oc2c(OC1)cccc2)c1nc2c(cccc2C)c(c1)C
InChI:   InChI=1/C22H22N2O3S/c1-14-6-5-7-17-15(2)10-21(24-22(14)17)28-13-20(25)23-11-16-12-26-18-8-3-4-9-19(18)27-16/h3-10,16H,11-13H2,1-2H3,(H,23,25)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.495 g/mol  logS: -6.15698  SlogP: 3.89994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0225609  Sterimol/B1: 2.28828  Sterimol/B2: 2.87285  Sterimol/B3: 4.03213
  Sterimol/B4: 7.56839  Sterimol/L: 19.3592 
 
 Surface and Volume Properties
  Accessible surface: 686.954  Positive charged surface: 418.056  Negative charged surface: 263.587  Volume: 375
  Hydrophobic surface: 573.192  Hydrophilic surface: 113.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.