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KEYORGANICS-ZINC01393588

 MMsINC code: MMs02101504
Type: Neutral
Formula: C16H12N4O2S2
SMILES:   s1cc(cc1)-c1c2n(nc1)C(N)=C(S(=O)(=O)c1ccccc1)C=N2
InChI:   InChI=1/C16H12N4O2S2/c17-15-14(24(21,22)12-4-2-1-3-5-12)9-18-16-13(8-19-20(15)16)11-6-7-23-10-11/h1-10H,17H2

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Potential Energy
Epot(MMFF94)=107.537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.43 g/mol  logS: -4.73127  SlogP: 2.8862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111353  Sterimol/B1: 2.8807  Sterimol/B2: 2.91391  Sterimol/B3: 5.74505
  Sterimol/B4: 6.91603  Sterimol/L: 15.0115 
 
 Surface and Volume Properties
  Accessible surface: 548.067  Positive charged surface: 263.44  Negative charged surface: 279.067  Volume: 301.125
  Hydrophobic surface: 411.335  Hydrophilic surface: 136.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.