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PUBCHEM-ZINC04005300

 MMsINC code: MMs03086789
Type: Neutral
Formula: C22H18N4O2S2
SMILES:   s1cccc1S(=O)(=O)\N=C(/C(C#N)c1nc2c(n1CC)cccc2)\c1ccccc1
InChI:   InChI=1/C22H18N4O2S2/c1-2-26-19-12-7-6-11-18(19)24-22(26)17(15-23)21(16-9-4-3-5-10-16)25-30(27,28)20-13-8-14-29-20/h3-14,17H,2H2,1H3/b25-21+/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=89.2157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.544 g/mol  logS: -6.35056  SlogP: 4.86948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181846  Sterimol/B1: 3.88597  Sterimol/B2: 4.1746  Sterimol/B3: 6.23245
  Sterimol/B4: 7.28103  Sterimol/L: 16.8406 
 
 Surface and Volume Properties
  Accessible surface: 665.707  Positive charged surface: 328.431  Negative charged surface: 337.276  Volume: 392.875
  Hydrophobic surface: 531.033  Hydrophilic surface: 134.674
 
 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.