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PUBCHEM-ZINC04005258

 MMsINC code: MMs03086787
Type: Neutral
Formula: C21H16N4O2S2
SMILES:   s1cccc1S(=O)(=O)\N=C(/C(C#N)c1nc2c(n1C)cccc2)\c1ccccc1
InChI:   InChI=1/C21H16N4O2S2/c1-25-18-11-6-5-10-17(18)23-21(25)16(14-22)20(15-8-3-2-4-9-15)24-29(26,27)19-12-7-13-28-19/h2-13,16H,1H3/b24-20+/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=91.5909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.517 g/mol  logS: -6.02335  SlogP: 4.47938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169734  Sterimol/B1: 2.75126  Sterimol/B2: 5.40524  Sterimol/B3: 5.73422
  Sterimol/B4: 6.7426  Sterimol/L: 16.9378 
 
 Surface and Volume Properties
  Accessible surface: 653.881  Positive charged surface: 325.398  Negative charged surface: 328.482  Volume: 375.625
  Hydrophobic surface: 532.892  Hydrophilic surface: 120.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.