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IBS-ZINC02093216

 MMsINC code: MMs01782842
Type: Neutral
Formula: C30H28N2O6S
SMILES:   S(=O)(=O)(NC(Cc1c2c([nH]c1)cccc2)C(Oc1ccc2c(OC(=O)C(C)=C2C)c
1C)=O)c1ccc(cc1)C
InChI:   InChI=1/C30H28N2O6S/c1-17-9-11-22(12-10-17)39(35,36)32-26(15-21-16-31-25-8-6-5-7-24(21)25)30(34)37-27-14-13-23-18(2)19(3)29(33)38-28(23)20(27)4/h5-14,16,26,31-32H,15H2,1-4H3/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 544.628 g/mol  logS: -7.85049  SlogP: 4.99231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0847876  Sterimol/B1: 2.47317  Sterimol/B2: 4.4384  Sterimol/B3: 4.65964
  Sterimol/B4: 11.3155  Sterimol/L: 19.8972 
 
 Surface and Volume Properties
  Accessible surface: 793.969  Positive charged surface: 454.916  Negative charged surface: 336.344  Volume: 496.625
  Hydrophobic surface: 634.883  Hydrophilic surface: 159.086
 
 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.