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IBS-ZINC02149684

 MMsINC code: MMs01795670
Type: Neutral
Formula: C28H29NO7S
SMILES:   S(=O)(=O)(NC(C(CC)C)C(Oc1ccc-2c(OC(=O)c3cc(OC)ccc-23)c1C)=O)
c1ccc(cc1)C
InChI:   InChI=1/C28H29NO7S/c1-6-17(3)25(29-37(32,33)20-10-7-16(2)8-11-20)28(31)35-24-14-13-22-21-12-9-19(34-5)15-23(21)27(30)36-26(22)18(24)4/h7-15,17,25,29H,6H2,1-5H3/t17-,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 523.606 g/mol  logS: -8.60078  SlogP: 4.81024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0808458  Sterimol/B1: 3.16753  Sterimol/B2: 3.4322  Sterimol/B3: 5.15088
  Sterimol/B4: 9.82071  Sterimol/L: 19.9299 
 
 Surface and Volume Properties
  Accessible surface: 777.935  Positive charged surface: 462.093  Negative charged surface: 307.113  Volume: 479.375
  Hydrophobic surface: 607.688  Hydrophilic surface: 170.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.