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ENAMINE-ZINC03517755

 MMsINC code: MMs01487158
Type: Neutral
Formula: C21H26N2O3S
SMILES:   S(=O)(=O)(N1CC(CC(C1)C)C)c1ccc(cc1)C(=O)NCc1ccccc1
InChI:   InChI=1/C21H26N2O3S/c1-16-12-17(2)15-23(14-16)27(25,26)20-10-8-19(9-11-20)21(24)22-13-18-6-4-3-5-7-18/h3-11,16-17H,12-15H2,1-2H3,(H,22,24)/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.5994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.516 g/mol  logS: -4.37016  SlogP: 3.5496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0997814  Sterimol/B1: 2.38651  Sterimol/B2: 4.59244  Sterimol/B3: 4.75424
  Sterimol/B4: 7.34965  Sterimol/L: 17.5068 
 
 Surface and Volume Properties
  Accessible surface: 647.195  Positive charged surface: 399.097  Negative charged surface: 248.098  Volume: 372.75
  Hydrophobic surface: 511.789  Hydrophilic surface: 135.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.