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ENAMINE-ZINC06542518

 MMsINC code: MMs01669630
Type: Neutral
Formula: C22H26N2O4S
SMILES:   S1c2c(NC(=O)C1C)cc(cc2)C(=O)NC(C)c1cc(OCC)c(OCC)cc1
InChI:   InChI=1/C22H26N2O4S/c1-5-27-18-9-7-15(12-19(18)28-6-2)13(3)23-22(26)16-8-10-20-17(11-16)24-21(25)14(4)29-20/h7-14H,5-6H2,1-4H3,(H,23,26)(H,24,25)/t13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.526 g/mol  logS: -6.08084  SlogP: 4.5032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612021  Sterimol/B1: 2.54015  Sterimol/B2: 3.97048  Sterimol/B3: 5.19114
  Sterimol/B4: 9.14655  Sterimol/L: 19.9409 
 
 Surface and Volume Properties
  Accessible surface: 731.716  Positive charged surface: 468.247  Negative charged surface: 263.469  Volume: 394.5
  Hydrophobic surface: 505.978  Hydrophilic surface: 225.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.