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NIH-ZINC04110566

 MMsINC code: MMs02532195
Type: Neutral
Formula: C24H28N2O7S
SMILES:   S(=O)(=O)(NC(CC(=O)NCCc1cc(OC)c(OC)cc1)c1occc1)c1ccc(OC)cc1
InChI:   InChI=1/C24H28N2O7S/c1-30-18-7-9-19(10-8-18)34(28,29)26-20(21-5-4-14-33-21)16-24(27)25-13-12-17-6-11-22(31-2)23(15-17)32-3/h4-11,14-15,20,26H,12-13,16H2,1-3H3,(H,25,27)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.3927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.561 g/mol  logS: -4.77733  SlogP: 3.16947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0702791  Sterimol/B1: 2.47985  Sterimol/B2: 4.39634  Sterimol/B3: 5.48748
  Sterimol/B4: 7.01544  Sterimol/L: 22.9219 
 
 Surface and Volume Properties
  Accessible surface: 785.221  Positive charged surface: 552.476  Negative charged surface: 232.745  Volume: 445.625
  Hydrophobic surface: 643.476  Hydrophilic surface: 141.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.