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CHEMBLOCK-ZINC00028958

 MMsINC code: MMs00485558
Type: Neutral
Formula: C14H14N4OS
SMILES:   S=C1NC(Cc2[nH]cnc2)C(=O)N1Cc1ccccc1
InChI:   InChI=1/C14H14N4OS/c19-13-12(6-11-7-15-9-16-11)17-14(20)18(13)8-10-4-2-1-3-5-10/h1-5,7,9,12H,6,8H2,(H,15,16)(H,17,20)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=36.9593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.359 g/mol  logS: -3.62386  SlogP: 1.50407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0877898  Sterimol/B1: 2.20607  Sterimol/B2: 3.56503  Sterimol/B3: 5.08631
  Sterimol/B4: 5.54167  Sterimol/L: 15.1165 
 
 Surface and Volume Properties
  Accessible surface: 503.135  Positive charged surface: 312.177  Negative charged surface: 190.958  Volume: 264.625
  Hydrophobic surface: 340.862  Hydrophilic surface: 162.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00485559
CHEMBLOCK-ZINC00028958