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IBS-ZINC02093054

 MMsINC code: MMs01782795
Type: Neutral
Formula: C30H25NO7S
SMILES:   S(=O)(=O)(NC(Cc1ccccc1)C(Oc1cc2OC(=O)c3cc(OC)ccc3-c2cc1)=O)c
1ccc(cc1)C
InChI:   InChI=1/C30H25NO7S/c1-19-8-12-23(13-9-19)39(34,35)31-27(16-20-6-4-3-5-7-20)30(33)37-22-11-15-25-24-14-10-21(36-2)17-26(24)29(32)38-28(25)18-22/h3-15,17-18,27,31H,16H2,1-2H3/t27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 543.596 g/mol  logS: -9.02371  SlogP: 4.69839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408173  Sterimol/B1: 3.15712  Sterimol/B2: 3.34452  Sterimol/B3: 6.3491
  Sterimol/B4: 7.06505  Sterimol/L: 23.44 
 
 Surface and Volume Properties
  Accessible surface: 789.337  Positive charged surface: 446.893  Negative charged surface: 332.054  Volume: 487.125
  Hydrophobic surface: 626.468  Hydrophilic surface: 162.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.