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IBS-ZINC02095890

 MMsINC code: MMs01783538
Type: Neutral
Formula: C30H29NO6S
SMILES:   S(=O)(=O)(NC(Cc1ccccc1)C(Oc1ccc2c(OC(=O)C3=C2CCCC3)c1C)=O)c1
ccc(cc1)C
InChI:   InChI=1/C30H29NO6S/c1-19-12-14-22(15-13-19)38(34,35)31-26(18-21-8-4-3-5-9-21)30(33)36-27-17-16-24-23-10-6-7-11-25(23)29(32)37-28(24)20(27)2/h3-5,8-9,12-17,26,31H,6-7,10-11,18H2,1-2H3/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 531.629 g/mol  logS: -8.48899  SlogP: 5.04521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490399  Sterimol/B1: 2.73113  Sterimol/B2: 3.0851  Sterimol/B3: 6.53454
  Sterimol/B4: 7.26767  Sterimol/L: 21.1532 
 
 Surface and Volume Properties
  Accessible surface: 763.331  Positive charged surface: 466.375  Negative charged surface: 296.956  Volume: 491
  Hydrophobic surface: 628.085  Hydrophilic surface: 135.246
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.