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ENAMINE-ZINC03513856

 MMsINC code: MMs01484762
Type: Neutral
Formula: C21H24N2O6S
SMILES:   S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(OC(C(=O)Nc1ccccc1OC)C)=O
InChI:   InChI=1/C21H24N2O6S/c1-15(20(24)22-18-7-3-4-8-19(18)28-2)29-21(25)16-9-11-17(12-10-16)30(26,27)23-13-5-6-14-23/h3-4,7-12,15H,5-6,13-14H2,1-2H3,(H,22,24)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.2623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.497 g/mol  logS: -4.60657  SlogP: 2.6637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329757  Sterimol/B1: 2.36705  Sterimol/B2: 4.05909  Sterimol/B3: 4.16274
  Sterimol/B4: 8.34782  Sterimol/L: 20.1394 
 
 Surface and Volume Properties
  Accessible surface: 722.015  Positive charged surface: 462.314  Negative charged surface: 259.701  Volume: 392.375
  Hydrophobic surface: 571.89  Hydrophilic surface: 150.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.