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IBS-ZINC02148180

 MMsINC code: MMs01795381
Type: Neutral
Formula: C28H24N2O6S
SMILES:   S(=O)(=O)(NC(Cc1c2c([nH]c1)cccc2)C(Oc1cc2OC(=O)C=C(c2cc1)C)=
O)c1ccc(cc1)C
InChI:   InChI=1/C28H24N2O6S/c1-17-7-10-21(11-8-17)37(33,34)30-25(14-19-16-29-24-6-4-3-5-23(19)24)28(32)35-20-9-12-22-18(2)13-27(31)36-26(22)15-20/h3-13,15-16,25,29-30H,14H2,1-2H3/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 516.574 g/mol  logS: -7.67307  SlogP: 4.29379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0855638  Sterimol/B1: 2.50096  Sterimol/B2: 4.17042  Sterimol/B3: 4.84664
  Sterimol/B4: 11.9975  Sterimol/L: 19.1184 
 
 Surface and Volume Properties
  Accessible surface: 767.21  Positive charged surface: 421.658  Negative charged surface: 342.767  Volume: 465.125
  Hydrophobic surface: 585.659  Hydrophilic surface: 181.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.