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ENAMINE-ZINC03297461

 MMsINC code: MMs01356727
Type: Neutral
Formula: C21H26N2O4S
SMILES:   S(=O)(=O)(N1CCCCCC1)c1cc(ccc1)C(=O)NCc1ccccc1OC
InChI:   InChI=1/C21H26N2O4S/c1-27-20-12-5-4-9-18(20)16-22-21(24)17-10-8-11-19(15-17)28(25,26)23-13-6-2-3-7-14-23/h4-5,8-12,15H,2-3,6-7,13-14,16H2,1H3,(H,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.5089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.515 g/mol  logS: -4.21877  SlogP: 3.4563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564711  Sterimol/B1: 2.37882  Sterimol/B2: 2.45471  Sterimol/B3: 5.62432
  Sterimol/B4: 6.15988  Sterimol/L: 19.6003 
 
 Surface and Volume Properties
  Accessible surface: 674.862  Positive charged surface: 440.909  Negative charged surface: 233.953  Volume: 378.25
  Hydrophobic surface: 579.252  Hydrophilic surface: 95.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.