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ENAMINE-ZINC03392854

 MMsINC code: MMs01414808
Type: Neutral
Formula: C22H26N2O5S
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc(ccc1)C(OC(C(=O)Nc1ccccc1C)C)=O
InChI:   InChI=1/C22H26N2O5S/c1-16-9-4-5-12-20(16)23-21(25)17(2)29-22(26)18-10-8-11-19(15-18)30(27,28)24-13-6-3-7-14-24/h4-5,8-12,15,17H,3,6-7,13-14H2,1-2H3,(H,23,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.7109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.525 g/mol  logS: -4.91843  SlogP: 3.35362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0679073  Sterimol/B1: 2.36184  Sterimol/B2: 4.47527  Sterimol/B3: 4.57652
  Sterimol/B4: 7.90218  Sterimol/L: 20.0594 
 
 Surface and Volume Properties
  Accessible surface: 717.079  Positive charged surface: 437.658  Negative charged surface: 279.421  Volume: 402
  Hydrophobic surface: 586.459  Hydrophilic surface: 130.62
 
 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.