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IBS-ZINC02094623

 MMsINC code: MMs01783211
Type: Neutral
Formula: C27H27NO6S
SMILES:   S(=O)(=O)(NC(C(CC)C)C(Oc1ccc-2c(OC(=O)c3c-2cccc3)c1C)=O)c1cc
c(cc1)C
InChI:   InChI=1/C27H27NO6S/c1-5-17(3)24(28-35(31,32)19-12-10-16(2)11-13-19)27(30)33-23-15-14-21-20-8-6-7-9-22(20)26(29)34-25(21)18(23)4/h6-15,17,24,28H,5H2,1-4H3/t17-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.58 g/mol  logS: -8.5504  SlogP: 4.80164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0775604  Sterimol/B1: 2.11933  Sterimol/B2: 3.99903  Sterimol/B3: 4.06951
  Sterimol/B4: 12.7522  Sterimol/L: 17.4142 
 
 Surface and Volume Properties
  Accessible surface: 720.575  Positive charged surface: 394.445  Negative charged surface: 315.627  Volume: 456.125
  Hydrophobic surface: 549.505  Hydrophilic surface: 171.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.