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ENAMINE-ZINC06650370

 MMsINC code: MMs01691308
Type: Neutral
Formula: C12H15N3S3
SMILES:   S1\C(\NN=C1SCCSC)=N\c1ccc(cc1)C
InChI:   InChI=1/C12H15N3S3/c1-9-3-5-10(6-4-9)13-11-14-15-12(18-11)17-8-7-16-2/h3-6H,7-8H2,1-2H3,(H,13,14)

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Potential Energy
Epot(MMFF94)=46.9603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.471 g/mol  logS: -5.39035  SlogP: 3.68612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0213731  Sterimol/B1: 2.4568  Sterimol/B2: 2.63509  Sterimol/B3: 3.24054
  Sterimol/B4: 7.08755  Sterimol/L: 18.0927 
 
 Surface and Volume Properties
  Accessible surface: 553.307  Positive charged surface: 283.916  Negative charged surface: 269.391  Volume: 271.75
  Hydrophobic surface: 367.183  Hydrophilic surface: 186.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.