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IBS-ZINC02149259

 MMsINC code: MMs01795593
Type: Neutral
Formula: C29H27NO6S
SMILES:   S(=O)(=O)(NC(Cc1ccccc1)C(Oc1cc(cc2OC(=O)C3=C(c12)CCC3)C)=O)c
1ccc(cc1)C
InChI:   InChI=1/C29H27NO6S/c1-18-11-13-21(14-12-18)37(33,34)30-24(17-20-7-4-3-5-8-20)29(32)36-26-16-19(2)15-25-27(26)22-9-6-10-23(22)28(31)35-25/h3-5,7-8,11-16,24,30H,6,9-10,17H2,1-2H3/t24-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 517.602 g/mol  logS: -8.28722  SlogP: 4.65511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0860031  Sterimol/B1: 3.25385  Sterimol/B2: 4.77926  Sterimol/B3: 6.47758
  Sterimol/B4: 7.39579  Sterimol/L: 17.9103 
 
 Surface and Volume Properties
  Accessible surface: 730.358  Positive charged surface: 427.636  Negative charged surface: 302.722  Volume: 472.875
  Hydrophobic surface: 581.093  Hydrophilic surface: 149.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.