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IBS-ZINC02147829

 MMsINC code: MMs01795318
Type: Neutral
Formula: C30H31NO6S
SMILES:   S(=O)(=O)(NC(C(CC)C)C(Oc1cc2OC(=O)C(Cc3ccccc3)=C(c2cc1)C)=O)
c1ccc(cc1)C
InChI:   InChI=1/C30H31NO6S/c1-5-20(3)28(31-38(34,35)24-14-11-19(2)12-15-24)30(33)36-23-13-16-25-21(4)26(29(32)37-27(25)18-23)17-22-9-7-6-8-10-22/h6-16,18,20,28,31H,5,17H2,1-4H3/t20-,28+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 533.645 g/mol  logS: -8.63873  SlogP: 5.22879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0597711  Sterimol/B1: 2.09443  Sterimol/B2: 4.12377  Sterimol/B3: 4.30848
  Sterimol/B4: 11.9776  Sterimol/L: 19.8012 
 
 Surface and Volume Properties
  Accessible surface: 825.518  Positive charged surface: 450.066  Negative charged surface: 375.453  Volume: 502.125
  Hydrophobic surface: 648.73  Hydrophilic surface: 176.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.