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ENAMINE-ZINC03322726

 MMsINC code: MMs01371113
Type: Neutral
Formula: C27H27NO5S
SMILES:   S(=O)(=O)(N1c2c(CC1C)cccc2)c1cc(ccc1)C(OCC(=O)c1cc(C)c(cc1C)
C)=O
InChI:   InChI=1/C27H27NO5S/c1-17-12-19(3)24(13-18(17)2)26(29)16-33-27(30)22-9-7-10-23(15-22)34(31,32)28-20(4)14-21-8-5-6-11-25(21)28/h5-13,15,20H,14,16H2,1-4H3/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=134.006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.581 g/mol  logS: -7.53612  SlogP: 4.79143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381339  Sterimol/B1: 3.51038  Sterimol/B2: 4.89991  Sterimol/B3: 5.19352
  Sterimol/B4: 7.05007  Sterimol/L: 20.5328 
 
 Surface and Volume Properties
  Accessible surface: 761.01  Positive charged surface: 432.478  Negative charged surface: 328.532  Volume: 449
  Hydrophobic surface: 628.662  Hydrophilic surface: 132.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.