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ENAMINE-ZINC03222817

 MMsINC code: MMs01314446
Type: Neutral
Formula: C26H26N2O7S
SMILES:   S(=O)(=O)(N(Cc1ccccc1)C)c1cc(ccc1OC)C(OCC(=O)Nc1ccc(cc1)C(=O
)C)=O
InChI:   InChI=1/C26H26N2O7S/c1-18(29)20-9-12-22(13-10-20)27-25(30)17-35-26(31)21-11-14-23(34-3)24(15-21)36(32,33)28(2)16-19-7-5-4-6-8-19/h4-15H,16-17H2,1-3H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 510.567 g/mol  logS: -5.80715  SlogP: 3.7804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0779053  Sterimol/B1: 4.58274  Sterimol/B2: 5.10817  Sterimol/B3: 5.26532
  Sterimol/B4: 5.55246  Sterimol/L: 22.3673 
 
 Surface and Volume Properties
  Accessible surface: 775.71  Positive charged surface: 474.004  Negative charged surface: 301.707  Volume: 463.875
  Hydrophobic surface: 590.87  Hydrophilic surface: 184.84
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.