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KEYORGANICS-ZINC01399449

 MMsINC code: MMs02105489
Type: Neutral
Formula: C14H16N4O2S2
SMILES:   s1cccc1-c1c2n(nc1)C(N)=C(S(=O)(=O)C(C)(C)C)C=N2
InChI:   InChI=1/C14H16N4O2S2/c1-14(2,3)22(19,20)11-8-16-13-9(10-5-4-6-21-10)7-17-18(13)12(11)15/h4-8H,15H2,1-3H3

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Potential Energy
Epot(MMFF94)=100.543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.44 g/mol  logS: -3.85784  SlogP: 2.6256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620776  Sterimol/B1: 2.34837  Sterimol/B2: 4.45459  Sterimol/B3: 4.6785
  Sterimol/B4: 5.60045  Sterimol/L: 15.7198 
 
 Surface and Volume Properties
  Accessible surface: 522.885  Positive charged surface: 286.053  Negative charged surface: 236.832  Volume: 290.5
  Hydrophobic surface: 350.974  Hydrophilic surface: 171.911
 
 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.