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ASINEX-ZINC04836011

 MMsINC code: MMs00376234
Type: Neutral
Formula: C24H27NO4S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C12CC3CC(C1)CC(C2)C3)c1cc(ccc1)C(OC)=O
InChI:   InChI=1/C24H27NO4S/c1-29-23(26)19-3-2-4-22(12-19)30(27,28)25-21-7-5-20(6-8-21)24-13-16-9-17(14-24)11-18(10-16)15-24/h2-8,12,16-18,25H,9-11,13-15H2,1H3/t16-,17+,18-,24-

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Potential Energy
Epot(MMFF94)=86.8062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.549 g/mol  logS: -8.23323  SlogP: 4.7418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.086793  Sterimol/B1: 2.47412  Sterimol/B2: 3.13951  Sterimol/B3: 5.10867
  Sterimol/B4: 8.3981  Sterimol/L: 18.2489 
 
 Surface and Volume Properties
  Accessible surface: 661.871  Positive charged surface: 456.977  Negative charged surface: 204.893  Volume: 395.25
  Hydrophobic surface: 539.026  Hydrophilic surface: 122.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.