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ENAMINE-ZINC06628298

 MMsINC code: MMs01688011
Type: Neutral
Formula: C21H26N2O4S
SMILES:   S(=O)(=O)(N1CC(OC(C1)C)C)c1ccc(cc1)C(=O)Nc1cc(ccc1C)C
InChI:   InChI=1/C21H26N2O4S/c1-14-5-6-15(2)20(11-14)22-21(24)18-7-9-19(10-8-18)28(25,26)23-12-16(3)27-17(4)13-23/h5-11,16-17H,12-13H2,1-4H3,(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)=104.636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.515 g/mol  logS: -4.84872  SlogP: 3.35364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431768  Sterimol/B1: 2.11294  Sterimol/B2: 4.0449  Sterimol/B3: 4.48415
  Sterimol/B4: 7.08122  Sterimol/L: 19.1618 
 
 Surface and Volume Properties
  Accessible surface: 671.813  Positive charged surface: 408.247  Negative charged surface: 263.566  Volume: 379.125
  Hydrophobic surface: 539.559  Hydrophilic surface: 132.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.