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CHEMDIV-ZINC06842838

 MMsINC code: MMs01046702
Type: Neutral
Formula: C22H26N2O4S
SMILES:   s1c2c(CCCC2)c(C(OCC)=O)c1NC(=O)N1CC(Oc2c1cc(cc2)C)C
InChI:   InChI=1/C22H26N2O4S/c1-4-27-21(25)19-15-7-5-6-8-18(15)29-20(19)23-22(26)24-12-14(3)28-17-10-9-13(2)11-16(17)24/h9-11,14H,4-8,12H2,1-3H3,(H,23,26)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.97 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.526 g/mol  logS: -5.90917  SlogP: 4.93136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343125  Sterimol/B1: 2.14916  Sterimol/B2: 2.53464  Sterimol/B3: 4.76446
  Sterimol/B4: 10.33  Sterimol/L: 16.8166 
 
 Surface and Volume Properties
  Accessible surface: 699.234  Positive charged surface: 473.712  Negative charged surface: 225.521  Volume: 390
  Hydrophobic surface: 593.234  Hydrophilic surface: 106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.