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OTAVA-ZINC01287513

 MMsINC code: MMs02560236
Type: Neutral
Formula: C24H21NO7S
SMILES:   S(=O)(=O)(NC(C(OC1=C(Oc2c(cc(cc2C)C)C1=O)c1occc1)=O)C)c1cccc
c1
InChI:   InChI=1/C24H21NO7S/c1-14-12-15(2)21-18(13-14)20(26)23(22(31-21)19-10-7-11-30-19)32-24(27)16(3)25-33(28,29)17-8-5-4-6-9-17/h4-13,16,25H,1-3H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.6873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.498 g/mol  logS: -7.27617  SlogP: 3.75054  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0661466  Sterimol/B1: 3.81518  Sterimol/B2: 3.93805  Sterimol/B3: 4.13472
  Sterimol/B4: 7.51065  Sterimol/L: 17.0853 
 
 Surface and Volume Properties
  Accessible surface: 674.727  Positive charged surface: 363.353  Negative charged surface: 311.374  Volume: 412.5
  Hydrophobic surface: 529.054  Hydrophilic surface: 145.673
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.