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ENAMINE-ZINC03614163

 MMsINC code: MMs01524837
Type: Neutral
Formula: C20H26N2O4S2
SMILES:   s1cccc1S(=O)(=O)N1CCN(CC1)C(=O)COc1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C20H26N2O4S2/c1-20(2,3)16-6-8-17(9-7-16)26-15-18(23)21-10-12-22(13-11-21)28(24,25)19-5-4-14-27-19/h4-9,14H,10-13,15H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.57 g/mol  logS: -5.34317  SlogP: 2.9575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460734  Sterimol/B1: 3.54981  Sterimol/B2: 4.56196  Sterimol/B3: 4.72727
  Sterimol/B4: 5.65169  Sterimol/L: 20.0701 
 
 Surface and Volume Properties
  Accessible surface: 686.362  Positive charged surface: 401.315  Negative charged surface: 285.047  Volume: 389.625
  Hydrophobic surface: 538.266  Hydrophilic surface: 148.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.