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ENAMINE-ZINC03316279

 MMsINC code: MMs01367104
Type: Neutral
Formula: C11H12N4OS
SMILES:   SC=1NC(N)=C(C(=O)N)C(N=1)c1ccccc1
InChI:   InChI=1/C11H12N4OS/c12-9-7(10(13)16)8(14-11(17)15-9)6-4-2-1-3-5-6/h1-5,8H,12H2,(H2,13,16)(H2,14,15,17)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=10.1686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.31 g/mol  logS: -3.42588  SlogP: 0.3678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.256938  Sterimol/B1: 2.99435  Sterimol/B2: 4.51057  Sterimol/B3: 5.33548
  Sterimol/B4: 5.47661  Sterimol/L: 10.884 
 
 Surface and Volume Properties
  Accessible surface: 441.019  Positive charged surface: 249.151  Negative charged surface: 191.867  Volume: 222
  Hydrophobic surface: 202.956  Hydrophilic surface: 238.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.