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CHEMBLOCK-ZINC00028959

 MMsINC code: MMs00485560
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-/m0/s1

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Potential Energy
Epot(MMFF94)=36.9509 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: 0.147235  Sterimol/B1: 2.73693  Sterimol/B2: 3.04003  Sterimol/B3: 5.37727
  Sterimol/B4: 6.75119  Sterimol/L: 14.5794 
 
 Surface and Volume Properties
  Accessible surface: 499.369  Positive charged surface: 311.393  Negative charged surface: 187.977  Volume: 263.25
  Hydrophobic surface: 336.252  Hydrophilic surface: 163.117
 
 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


MMs00485561
CHEMBLOCK-ZINC00028959