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ENAMINE-ZINC03550608

 MMsINC code: MMs01503311
Type: Neutral
Formula: C21H26N2O4S
SMILES:   S(=O)(=O)(N1CC(CC(C1)C)C)c1ccc(cc1)C(=O)Nc1ccc(cc1O)C
InChI:   InChI=1/C21H26N2O4S/c1-14-4-9-19(20(24)11-14)22-21(25)17-5-7-18(8-6-17)28(26,27)23-12-15(2)10-16(3)13-23/h4-9,11,15-16,24H,10,12-13H2,1-3H3,(H,22,25)/t15-,16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.515 g/mol  logS: -4.53809  SlogP: 3.61952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416118  Sterimol/B1: 3.26651  Sterimol/B2: 4.4816  Sterimol/B3: 4.97532
  Sterimol/B4: 5.42537  Sterimol/L: 20.1616 
 
 Surface and Volume Properties
  Accessible surface: 679.689  Positive charged surface: 418.646  Negative charged surface: 261.043  Volume: 378.625
  Hydrophobic surface: 503.28  Hydrophilic surface: 176.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.