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ENAMINE-ZINC06841453

 MMsINC code: MMs01702914
Type: Neutral
Formula: C12H14N4OS2
SMILES:   s1c(nnc1SC(C(=O)N(C)C)c1ccccc1)N
InChI:   InChI=1/C12H14N4OS2/c1-16(2)10(17)9(8-6-4-3-5-7-8)18-12-15-14-11(13)19-12/h3-7,9H,1-2H3,(H2,13,14)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=52.3578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.403 g/mol  logS: -4.50159  SlogP: 2.1374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135496  Sterimol/B1: 2.36654  Sterimol/B2: 2.76904  Sterimol/B3: 4.60537
  Sterimol/B4: 7.64601  Sterimol/L: 15.1211 
 
 Surface and Volume Properties
  Accessible surface: 503.806  Positive charged surface: 302.044  Negative charged surface: 201.762  Volume: 263.125
  Hydrophobic surface: 338.449  Hydrophilic surface: 165.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.