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ASINEX-ZINC00852550

 MMsINC code: MMs00193204
Type: Neutral
Formula: C29H26N2O6S
SMILES:   S1(=O)(=O)N=C(N(CC(OC(=O)c2ccccc2OC)COc2c3c(ccc2)cccc3)C)c2c
1cccc2
InChI:   InChI=1/C29H26N2O6S/c1-31(28-24-14-6-8-17-27(24)38(33,34)30-28)18-21(37-29(32)23-13-5-7-15-25(23)35-2)19-36-26-16-9-11-20-10-3-4-12-22(20)26/h3-17,21H,18-19H2,1-2H3/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=166.554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 530.601 g/mol  logS: -7.87029  SlogP: 4.5337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120134  Sterimol/B1: 2.13471  Sterimol/B2: 2.98382  Sterimol/B3: 6.75255
  Sterimol/B4: 9.38839  Sterimol/L: 18.9059 
 
 Surface and Volume Properties
  Accessible surface: 753.113  Positive charged surface: 466.833  Negative charged surface: 276.471  Volume: 479.125
  Hydrophobic surface: 672.549  Hydrophilic surface: 80.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.