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IBS-ZINC02095783

 MMsINC code: MMs01783508
Type: Neutral
Formula: C33H29NO6S
SMILES:   S(=O)(=O)(NC(Cc1ccccc1)C(Oc1cc2OC(=O)C(Cc3ccccc3)=C(c2cc1)C)
=O)c1ccc(cc1)C
InChI:   InChI=1/C33H29NO6S/c1-22-13-16-27(17-14-22)41(37,38)34-30(20-25-11-7-4-8-12-25)33(36)39-26-15-18-28-23(2)29(32(35)40-31(28)21-26)19-24-9-5-3-6-10-24/h3-18,21,30,34H,19-20H2,1-2H3/t30-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.69 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 567.662 g/mol  logS: -9.22213  SlogP: 5.42536  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560353  Sterimol/B1: 2.25894  Sterimol/B2: 4.1483  Sterimol/B3: 6.05442
  Sterimol/B4: 7.43426  Sterimol/L: 22.2148 
 
 Surface and Volume Properties
  Accessible surface: 829.596  Positive charged surface: 456.804  Negative charged surface: 372.792  Volume: 528.75
  Hydrophobic surface: 691.548  Hydrophilic surface: 138.048
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.