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ENAMINE-ZINC03350815

 MMsINC code: MMs01389464
Type: Neutral
Formula: C24H29NO7S
SMILES:   S(=O)(=O)(N1CC(O)CC1C(OCc1ccc(cc1)C(OC)=O)=O)c1ccc(cc1)C(C)(
C)C
InChI:   InChI=1/C24H29NO7S/c1-24(2,3)18-9-11-20(12-10-18)33(29,30)25-14-19(26)13-21(25)23(28)32-15-16-5-7-17(8-6-16)22(27)31-4/h5-12,19,21,26H,13-15H2,1-4H3/t19-,21-/m0/s1

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Potential Energy
Epot(MMFF94)=115.546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.562 g/mol  logS: -6.02389  SlogP: 2.9044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566083  Sterimol/B1: 2.70704  Sterimol/B2: 3.5855  Sterimol/B3: 4.85832
  Sterimol/B4: 9.42543  Sterimol/L: 21.7364 
 
 Surface and Volume Properties
  Accessible surface: 785.677  Positive charged surface: 508.882  Negative charged surface: 276.796  Volume: 438.125
  Hydrophobic surface: 562.966  Hydrophilic surface: 222.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.