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ENAMINE-ZINC03553616

 MMsINC code: MMs01505079
Type: Neutral
Formula: C22H28N2O4S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc(C(=O)Nc2ccccc2C(CC)C)c(cc1)C
InChI:   InChI=1/C22H28N2O4S/c1-4-16(2)19-7-5-6-8-21(19)23-22(25)20-15-18(10-9-17(20)3)29(26,27)24-11-13-28-14-12-24/h5-10,15-16H,4,11-14H2,1-3H3,(H,23,25)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.542 g/mol  logS: -5.73996  SlogP: 3.78172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.075298  Sterimol/B1: 2.15909  Sterimol/B2: 2.40623  Sterimol/B3: 5.51701
  Sterimol/B4: 10.3236  Sterimol/L: 16.7078 
 
 Surface and Volume Properties
  Accessible surface: 665.308  Positive charged surface: 428.48  Negative charged surface: 236.827  Volume: 395.875
  Hydrophobic surface: 541.126  Hydrophilic surface: 124.182
 
 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.