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PUBCHEM-ZINC06188277

 MMsINC code: MMs03589536
Type: Neutral
Formula: C20H14N4O2S2
SMILES:   s1cccc1S(=O)(=O)\N=C(\C(C#N)c1[nH]c2c(n1)cccc2)/c1ccccc1
InChI:   InChI=1/C20H14N4O2S2/c21-13-15(20-22-16-9-4-5-10-17(16)23-20)19(14-7-2-1-3-8-14)24-28(25,26)18-11-6-12-27-18/h1-12,15H,(H,22,23)/b24-19-/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=105.543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.49 g/mol  logS: -6.12934  SlogP: 4.10978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130463  Sterimol/B1: 2.37174  Sterimol/B2: 3.19023  Sterimol/B3: 6.64159
  Sterimol/B4: 9.34326  Sterimol/L: 17.0341 
 
 Surface and Volume Properties
  Accessible surface: 626.287  Positive charged surface: 273.056  Negative charged surface: 353.231  Volume: 352.125
  Hydrophobic surface: 498.615  Hydrophilic surface: 127.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.