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IBS-ZINC02281060

 MMsINC code: MMs01822920
Type: Neutral
Formula: C23H22N4O2S4
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(\N=C/2\SSC3=C\2c2c(NC3(C)C)c(cc(c2)C)
C)cc1
InChI:   InChI=1/C23H22N4O2S4/c1-13-11-14(2)19-17(12-13)18-20(23(3,4)26-19)31-32-21(18)25-15-5-7-16(8-6-15)33(28,29)27-22-24-9-10-30-22/h5-12,26H,1-4H3,(H,24,27)/b25-21+

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Potential Energy
Epot(MMFF94)=18324.9 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 514.719 g/mol  logS: -8.85718  SlogP: 6.60114  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.134638  Sterimol/B1: 2.33629  Sterimol/B2: 2.83896  Sterimol/B3: 6.39148
  Sterimol/B4: 8.76267  Sterimol/L: 17.0171 
 
 Surface and Volume Properties
  Accessible surface: 673.912  Positive charged surface: 351.309  Negative charged surface: 322.603  Volume: 434.625
  Hydrophobic surface: 509.01  Hydrophilic surface: 164.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.