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IBS-ZINC02092078

 MMsINC code: MMs01782519
Type: Neutral
Formula: C31H33NO6S
SMILES:   S(=O)(=O)(NC(CCCC)C(Oc1ccc2c(OC(=O)C(Cc3ccccc3)=C2C)c1C)=O)c
1ccc(cc1)C
InChI:   InChI=1/C31H33NO6S/c1-5-6-12-27(32-39(35,36)24-15-13-20(2)14-16-24)31(34)37-28-18-17-25-21(3)26(19-23-10-8-7-9-11-23)30(33)38-29(25)22(28)4/h7-11,13-18,27,32H,5-6,12,19H2,1-4H3/t27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 547.672 g/mol  logS: -9.11265  SlogP: 5.68131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551448  Sterimol/B1: 2.44201  Sterimol/B2: 3.29368  Sterimol/B3: 6.78031
  Sterimol/B4: 8.73164  Sterimol/L: 21.9126 
 
 Surface and Volume Properties
  Accessible surface: 842.682  Positive charged surface: 492.236  Negative charged surface: 350.446  Volume: 517.75
  Hydrophobic surface: 693.15  Hydrophilic surface: 149.532
 
 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.