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IBS-ZINC02427136

 MMsINC code: MMs01860542
Type: Neutral
Formula: C28H31N5O3S2
SMILES:   S1\C(=C/c2cn(nc2-c2cc(S(=O)(=O)N(CC)CC)ccc2)-c2ccccc2)\C(=O)
N=C1N1CCCCC1
InChI:   InChI=1/C28H31N5O3S2/c1-3-32(4-2)38(35,36)24-15-11-12-21(18-24)26-22(20-33(30-26)23-13-7-5-8-14-23)19-25-27(34)29-28(37-25)31-16-9-6-10-17-31/h5,7-8,11-15,18-20H,3-4,6,9-10,16-17H2,1-2H3/b25-19-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.6734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 549.72 g/mol  logS: -6.95066  SlogP: 5.026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047926  Sterimol/B1: 2.36339  Sterimol/B2: 5.5188  Sterimol/B3: 6.51684
  Sterimol/B4: 8.97457  Sterimol/L: 21.71 
 
 Surface and Volume Properties
  Accessible surface: 846.614  Positive charged surface: 502.352  Negative charged surface: 344.262  Volume: 512.75
  Hydrophobic surface: 630.141  Hydrophilic surface: 216.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.