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ENAMINE-ZINC05823456

 MMsINC code: MMs01640811
Type: Neutral
Formula: C13H9N3O2S2
SMILES:   s1cccc1C(=O)NNC(=O)c1cc2scnc2cc1
InChI:   InChI=1/C13H9N3O2S2/c17-12(15-16-13(18)10-2-1-5-19-10)8-3-4-9-11(6-8)20-7-14-9/h1-7H,(H,15,17)(H,16,18)

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Potential Energy
Epot(MMFF94)=64.608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.366 g/mol  logS: -4.07518  SlogP: 2.4326  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.92893e-07  Sterimol/B1: 2.18494  Sterimol/B2: 2.18585  Sterimol/B3: 3.79139
  Sterimol/B4: 4.10962  Sterimol/L: 18.1858 
 
 Surface and Volume Properties
  Accessible surface: 509.574  Positive charged surface: 224.932  Negative charged surface: 284.642  Volume: 255.125
  Hydrophobic surface: 353.565  Hydrophilic surface: 156.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.