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IBS-ZINC02148757

 MMsINC code: MMs01795492
Type: Neutral
Formula: C28H27NO6S
SMILES:   S(=O)(=O)(NC(Cc1ccccc1)C(Oc1ccc2c(OC(=O)C(C)=C2C)c1C)=O)c1cc
c(cc1)C
InChI:   InChI=1/C28H27NO6S/c1-17-10-12-22(13-11-17)36(32,33)29-24(16-21-8-6-5-7-9-21)28(31)34-25-15-14-23-18(2)19(3)27(30)35-26(23)20(25)4/h5-15,24,29H,16H2,1-4H3/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 505.591 g/mol  logS: -7.56059  SlogP: 4.51101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566184  Sterimol/B1: 2.46187  Sterimol/B2: 3.09963  Sterimol/B3: 6.53784
  Sterimol/B4: 7.29472  Sterimol/L: 19.8555 
 
 Surface and Volume Properties
  Accessible surface: 736.123  Positive charged surface: 421.669  Negative charged surface: 314.454  Volume: 466.5
  Hydrophobic surface: 599.592  Hydrophilic surface: 136.531
 
 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.