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ENAMINE-ZINC03434117

 MMsINC code: MMs01439427
Type: Neutral
Formula: C22H24N2O4S
SMILES:   S(=O)(=O)(NCc1occc1)c1ccc(cc1)C(=O)NC(CCc1ccccc1)C
InChI:   InChI=1/C22H24N2O4S/c1-17(9-10-18-6-3-2-4-7-18)24-22(25)19-11-13-21(14-12-19)29(26,27)23-16-20-8-5-15-28-20/h2-8,11-15,17,23H,9-10,16H2,1H3,(H,24,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.7254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.51 g/mol  logS: -5.24681  SlogP: 3.77557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0794638  Sterimol/B1: 2.23697  Sterimol/B2: 2.34941  Sterimol/B3: 7.29289
  Sterimol/B4: 8.27838  Sterimol/L: 21.1549 
 
 Surface and Volume Properties
  Accessible surface: 718.422  Positive charged surface: 378.713  Negative charged surface: 339.709  Volume: 389.25
  Hydrophobic surface: 564.774  Hydrophilic surface: 153.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.