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IBS-ZINC02151685

 MMsINC code: MMs01796013
Type: Neutral
Formula: C30H31NO6S
SMILES:   S(=O)(=O)(NC(Cc1ccccc1)C(Oc1ccc2c(OC(=O)C=C2CCCC)c1C)=O)c1cc
c(cc1)C
InChI:   InChI=1/C30H31NO6S/c1-4-5-11-23-19-28(32)37-29-21(3)27(17-16-25(23)29)36-30(33)26(18-22-9-7-6-8-10-22)31-38(34,35)24-14-12-20(2)13-15-24/h6-10,12-17,19,26,31H,4-5,11,18H2,1-3H3/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 533.645 g/mol  logS: -9.0893  SlogP: 5.29121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592475  Sterimol/B1: 3.30329  Sterimol/B2: 3.99974  Sterimol/B3: 5.78816
  Sterimol/B4: 9.13517  Sterimol/L: 19.9248 
 
 Surface and Volume Properties
  Accessible surface: 814.836  Positive charged surface: 488.56  Negative charged surface: 326.276  Volume: 497.5
  Hydrophobic surface: 663.994  Hydrophilic surface: 150.842
 
 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.