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PUBCHEM-ZINC06055694

 MMsINC code: MMs03516417
Type: Neutral
Formula: C17H16N4S2
SMILES:   S(C)c1ccc(cc1)\C=N\N1C(=NNC1=S)c1cc(ccc1)C
InChI:   InChI=1/C17H16N4S2/c1-12-4-3-5-14(10-12)16-19-20-17(22)21(16)18-11-13-6-8-15(23-2)9-7-13/h3-11H,1-2H3,(H,20,22)/b18-11+

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Potential Energy
Epot(MMFF94)=154.573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.475 g/mol  logS: -6.56493  SlogP: 3.60272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00675399  Sterimol/B1: 2.50741  Sterimol/B2: 2.62768  Sterimol/B3: 3.03521
  Sterimol/B4: 8.94627  Sterimol/L: 16.4325 
 
 Surface and Volume Properties
  Accessible surface: 579.785  Positive charged surface: 282.831  Negative charged surface: 296.955  Volume: 319.5
  Hydrophobic surface: 388.572  Hydrophilic surface: 191.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.