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PUBCHEM-ZINC06074134

 MMsINC code: MMs03526824
Type: Neutral
Formula: C24H24N4O3S4
SMILES:   s1c2cc(NC(=O)CSC(=S)N3CCCC3)ccc2nc1SCC(=O)Nc1ccc(cc1)C(=O)C
InChI:   InChI=1/C24H24N4O3S4/c1-15(29)16-4-6-17(7-5-16)25-21(30)13-33-23-27-19-9-8-18(12-20(19)35-23)26-22(31)14-34-24(32)28-10-2-3-11-28/h4-9,12H,2-3,10-11,13-14H2,1H3,(H,25,30)(H,26,31)

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Potential Energy
Epot(MMFF94)=119.754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 544.745 g/mol  logS: -9.34262  SlogP: 5.2821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00510045  Sterimol/B1: 2.96099  Sterimol/B2: 3.44492  Sterimol/B3: 4.42803
  Sterimol/B4: 5.45262  Sterimol/L: 30.1254 
 
 Surface and Volume Properties
  Accessible surface: 871.977  Positive charged surface: 494.907  Negative charged surface: 377.071  Volume: 481
  Hydrophobic surface: 596.926  Hydrophilic surface: 275.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.