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ENAMINE-ZINC03553552

 MMsINC code: MMs01505029
Type: Neutral
Formula: C21H26N2O4S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(=O)Nc1ccccc1C(CC)C
InChI:   InChI=1/C21H26N2O4S/c1-3-16(2)19-9-4-5-10-20(19)22-21(24)17-7-6-8-18(15-17)28(25,26)23-11-13-27-14-12-23/h4-10,15-16H,3,11-14H2,1-2H3,(H,22,24)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.515 g/mol  logS: -5.26604  SlogP: 3.4733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0690372  Sterimol/B1: 2.24605  Sterimol/B2: 3.90946  Sterimol/B3: 4.2129
  Sterimol/B4: 8.71992  Sterimol/L: 17.0851 
 
 Surface and Volume Properties
  Accessible surface: 661.475  Positive charged surface: 424.961  Negative charged surface: 236.514  Volume: 378.125
  Hydrophobic surface: 526.062  Hydrophilic surface: 135.413
 
 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.