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ENAMINE-ZINC03208331

 MMsINC code: MMs01306765
Type: Neutral
Formula: C22H26N2O4S
SMILES:   S(=O)(=O)(N1CC(OC(C1)C)C)c1ccc(cc1)C(=O)N1c2c(CC1C)cccc2
InChI:   InChI=1/C22H26N2O4S/c1-15-12-19-6-4-5-7-21(19)24(15)22(25)18-8-10-20(11-9-18)29(26,27)23-13-16(2)28-17(3)14-23/h4-11,15-17H,12-14H2,1-3H3/t15-,16+,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=204.156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.526 g/mol  logS: -4.61942  SlogP: 3.07587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537644  Sterimol/B1: 2.24674  Sterimol/B2: 3.90103  Sterimol/B3: 5.57506
  Sterimol/B4: 5.69636  Sterimol/L: 19.4452 
 
 Surface and Volume Properties
  Accessible surface: 652.347  Positive charged surface: 400.258  Negative charged surface: 252.089  Volume: 382.375
  Hydrophobic surface: 506.228  Hydrophilic surface: 146.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.