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MAYBRIDGE-ZINC01048127

 MMsINC code: MMs02157394
Type: Neutral
Formula: C21H26N2O5S
SMILES:   S(=O)(=O)(N(CCC)CCC)c1ccc(cc1)C(O\N=C(/C)\c1ccccc1O)=O
InChI:   InChI=1/C21H26N2O5S/c1-4-14-23(15-5-2)29(26,27)18-12-10-17(11-13-18)21(25)28-22-16(3)19-8-6-7-9-20(19)24/h6-13,24H,4-5,14-15H2,1-3H3/b22-16+

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Potential Energy
Epot(MMFF94)=113.477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.514 g/mol  logS: -4.59795  SlogP: 3.7839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396763  Sterimol/B1: 2.04804  Sterimol/B2: 2.5113  Sterimol/B3: 5.62385
  Sterimol/B4: 8.04019  Sterimol/L: 21.2865 
 
 Surface and Volume Properties
  Accessible surface: 704.412  Positive charged surface: 424.626  Negative charged surface: 279.786  Volume: 396.75
  Hydrophobic surface: 525.789  Hydrophilic surface: 178.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.