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ENAMINE-ZINC03305880

 MMsINC code: MMs01361101
Type: Neutral
Formula: C26H30N2O6S
SMILES:   S(=O)(=O)(N1CC(OC(C1)C)C)c1cc(ccc1)C(=O)c1c2n(C=CC=C2)c(CCC(
OC)=O)c1C
InChI:   InChI=1/C26H30N2O6S/c1-17-15-27(16-18(2)34-17)35(31,32)21-9-7-8-20(14-21)26(30)25-19(3)22(11-12-24(29)33-4)28-13-6-5-10-23(25)28/h5-10,13-14,17-18H,11-12,15-16H2,1-4H3/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.6 g/mol  logS: -4.3466  SlogP: 3.42849  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0606631  Sterimol/B1: 3.91555  Sterimol/B2: 4.42426  Sterimol/B3: 4.7721
  Sterimol/B4: 8.46291  Sterimol/L: 21.426 
 
 Surface and Volume Properties
  Accessible surface: 787.429  Positive charged surface: 491.225  Negative charged surface: 296.204  Volume: 463.875
  Hydrophobic surface: 612.967  Hydrophilic surface: 174.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.