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ENAMINE-ZINC02653317

 MMsINC code: MMs01276907
Type: Neutral
Formula: C27H28N2O6S
SMILES:   s1cccc1C(=O)Nc1cc(cc(OC)c1OC)C(OC(C(=O)NC1CCCc2c1cccc2)C)=O
InChI:   InChI=1/C27H28N2O6S/c1-16(25(30)28-20-11-6-9-17-8-4-5-10-19(17)20)35-27(32)18-14-21(24(34-3)22(15-18)33-2)29-26(31)23-12-7-13-36-23/h4-5,7-8,10,12-16,20H,6,9,11H2,1-3H3,(H,28,30)(H,29,31)/t16-,20-/m0/s1

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Potential Energy
Epot(MMFF94)=136.187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 508.595 g/mol  logS: -6.81257  SlogP: 4.85217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449399  Sterimol/B1: 2.03787  Sterimol/B2: 4.59549  Sterimol/B3: 6.30388
  Sterimol/B4: 8.00571  Sterimol/L: 22.6412 
 
 Surface and Volume Properties
  Accessible surface: 820.233  Positive charged surface: 515.677  Negative charged surface: 304.556  Volume: 467.125
  Hydrophobic surface: 691.869  Hydrophilic surface: 128.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.