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IBS-ZINC02111977

 MMsINC code: MMs01787763
Type: Neutral
Formula: C29H29NO6S
SMILES:   S(=O)(=O)(NC(C(C)C)C(Oc1cc2OC(=O)C(Cc3ccccc3)=C(c2cc1)C)=O)c
1ccc(cc1)C
InChI:   InChI=1/C29H29NO6S/c1-18(2)27(30-37(33,34)23-13-10-19(3)11-14-23)29(32)35-22-12-15-24-20(4)25(28(31)36-26(24)17-22)16-21-8-6-5-7-9-21/h5-15,17-18,27,30H,16H2,1-4H3/t27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 519.618 g/mol  logS: -8.12351  SlogP: 4.83869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570281  Sterimol/B1: 2.25918  Sterimol/B2: 3.66306  Sterimol/B3: 4.23748
  Sterimol/B4: 11.579  Sterimol/L: 19.1996 
 
 Surface and Volume Properties
  Accessible surface: 784.709  Positive charged surface: 431.1  Negative charged surface: 353.609  Volume: 486
  Hydrophobic surface: 619.353  Hydrophilic surface: 165.356
 
 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.