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ENAMINE-ZINC02275449

 MMsINC code: MMs01249149
Type: Neutral
Formula: C25H25N5O6S
SMILES:   S(=O)(=O)(Nc1nc2c(nc1Nc1cc(OC)c(OC)c(OC)c1)cccc2)c1ccc(NC(=O
)C)cc1
InChI:   InChI=1/C25H25N5O6S/c1-15(31)26-16-9-11-18(12-10-16)37(32,33)30-25-24(28-19-7-5-6-8-20(19)29-25)27-17-13-21(34-2)23(36-4)22(14-17)35-3/h5-14H,1-4H3,(H,26,31)(H,27,28)(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 523.57 g/mol  logS: -4.94935  SlogP: 4.1584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138855  Sterimol/B1: 2.39052  Sterimol/B2: 4.65757  Sterimol/B3: 7.71074
  Sterimol/B4: 8.15434  Sterimol/L: 20.2017 
 
 Surface and Volume Properties
  Accessible surface: 782.657  Positive charged surface: 519.368  Negative charged surface: 263.289  Volume: 460.625
  Hydrophobic surface: 591.669  Hydrophilic surface: 190.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.