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ENAMINE-ZINC02391949

 MMsINC code: MMs01250650
Type: Neutral
Formula: C24H26N4O4S2
SMILES:   S(=O)(=O)(NCCCC)c1cc2c(-c3c(cc(S(=O)(=O)NCCCC)cc3)C2=C(C#N)C
#N)cc1
InChI:   InChI=1/C24H26N4O4S2/c1-3-5-11-27-33(29,30)18-7-9-20-21-10-8-19(34(31,32)28-12-6-4-2)14-23(21)24(22(20)13-18)17(15-25)16-26/h7-10,13-14,27-28H,3-6,11-12H2,1-2H3

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Potential Energy
Epot(MMFF94)=40.505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.628 g/mol  logS: -6.95132  SlogP: 3.49016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0852179  Sterimol/B1: 3.37288  Sterimol/B2: 3.44052  Sterimol/B3: 6.9303
  Sterimol/B4: 7.08478  Sterimol/L: 21.3309 
 
 Surface and Volume Properties
  Accessible surface: 785.787  Positive charged surface: 441.914  Negative charged surface: 331.94  Volume: 452.375
  Hydrophobic surface: 464.646  Hydrophilic surface: 321.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.