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IBS-ZINC02092525

 MMsINC code: MMs01782651
Type: Neutral
Formula: C30H31NO6S
SMILES:   S(=O)(=O)(NC(CCC)C(Oc1ccc2c(OC(=O)C(Cc3ccccc3)=C2C)c1C)=O)c1
ccc(cc1)C
InChI:   InChI=1/C30H31NO6S/c1-5-9-26(31-38(34,35)23-14-12-19(2)13-15-23)30(33)36-27-17-16-24-20(3)25(18-22-10-7-6-8-11-22)29(32)37-28(24)21(27)4/h6-8,10-17,26,31H,5,9,18H2,1-4H3/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 533.645 g/mol  logS: -8.59743  SlogP: 5.29121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561727  Sterimol/B1: 2.43909  Sterimol/B2: 2.62068  Sterimol/B3: 7.15236
  Sterimol/B4: 8.58204  Sterimol/L: 21.7858 
 
 Surface and Volume Properties
  Accessible surface: 821.952  Positive charged surface: 471.73  Negative charged surface: 350.222  Volume: 503.5
  Hydrophobic surface: 670.056  Hydrophilic surface: 151.896
 
 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.