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NCID-ZINC01698410

 MMsINC code: MMs02328717
Type: Neutral
Formula: C28H18N4O3S4
SMILES:   s1c2c(nc1-c1cc3sc(nc3cc1)-c1cc3sc(nc3cc1)-c1ccc(N)cc1)ccc(C)
c2S(O)(=O)=O
InChI:   InChI=1/C28H18N4O3S4/c1-14-2-9-21-24(25(14)39(33,34)35)38-28(32-21)17-6-11-20-23(13-17)37-27(31-20)16-5-10-19-22(12-16)36-26(30-19)15-3-7-18(29)8-4-15/h2-13H,29H2,1H3,(H,33,34,35)

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Potential Energy
Epot(MMFF94)=125.776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 586.741 g/mol  logS: -11.4286  SlogP: 7.08832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00143311  Sterimol/B1: 2.52695  Sterimol/B2: 3.19485  Sterimol/B3: 4.24379
  Sterimol/B4: 5.14595  Sterimol/L: 28.0853 
 
 Surface and Volume Properties
  Accessible surface: 849.581  Positive charged surface: 418.222  Negative charged surface: 431.359  Volume: 487.875
  Hydrophobic surface: 610.026  Hydrophilic surface: 239.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs02328718
NCID-ZINC01698410