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IBS-ZINC02147529

 MMsINC code: MMs01795273
Type: Neutral
Formula: C24H27NO6S
SMILES:   S(=O)(=O)(NC(CCC)C(Oc1ccc2c(OC(=O)C(C)=C2C)c1C)=O)c1ccc(cc1)
C
InChI:   InChI=1/C24H27NO6S/c1-6-7-20(25-32(28,29)18-10-8-14(2)9-11-18)24(27)30-21-13-12-19-15(3)16(4)23(26)31-22(19)17(21)5/h8-13,20,25H,6-7H2,1-5H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.4189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.547 g/mol  logS: -6.77542  SlogP: 4.06844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0536688  Sterimol/B1: 2.31637  Sterimol/B2: 2.76346  Sterimol/B3: 6.44442
  Sterimol/B4: 8.85058  Sterimol/L: 19.7221 
 
 Surface and Volume Properties
  Accessible surface: 721.418  Positive charged surface: 420.676  Negative charged surface: 300.742  Volume: 423.125
  Hydrophobic surface: 556.14  Hydrophilic surface: 165.278
 
 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: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.