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IBS-ZINC02148378

 MMsINC code: MMs01795422
Type: Neutral
Formula: C27H33NO6S
SMILES:   S(=O)(=O)(NC(CCCC)C(Oc1c2c(OC(=O)C=C2CCCC)cc(c1)C)=O)c1ccc(c
c1)C
InChI:   InChI=1/C27H33NO6S/c1-5-7-9-20-17-25(29)33-23-15-19(4)16-24(26(20)23)34-27(30)22(10-8-6-2)28-35(31,32)21-13-11-18(3)12-14-21/h11-17,22,28H,5-10H2,1-4H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 499.628 g/mol  logS: -9.1328  SlogP: 5.23874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147418  Sterimol/B1: 2.00837  Sterimol/B2: 2.5394  Sterimol/B3: 8.42054
  Sterimol/B4: 8.53608  Sterimol/L: 17.2486 
 
 Surface and Volume Properties
  Accessible surface: 745.84  Positive charged surface: 446.254  Negative charged surface: 299.586  Volume: 476.125
  Hydrophobic surface: 543.632  Hydrophilic surface: 202.208
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.