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ENAMINE-ZINC03550610

 MMsINC code: MMs01503312
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.1158 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: 0.043906  Sterimol/B1: 3.33331  Sterimol/B2: 4.22518  Sterimol/B3: 4.41577
  Sterimol/B4: 4.86528  Sterimol/L: 20.1496 
 
 Surface and Volume Properties
  Accessible surface: 669.553  Positive charged surface: 414.885  Negative charged surface: 254.669  Volume: 378
  Hydrophobic surface: 502.579  Hydrophilic surface: 166.974
 
 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.