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CHEMBLOCK-ZINC00064787

 MMsINC code: MMs00493126
Type: Neutral
Formula: C14H14N4OS
SMILES:   S(CC(=O)c1c2c([nH]c1)cccc2)c1[nH]nc(n1)CC
InChI:   InChI=1/C14H14N4OS/c1-2-13-16-14(18-17-13)20-8-12(19)10-7-15-11-6-4-3-5-9(10)11/h3-7,15H,2,8H2,1H3,(H,16,17,18)

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Potential Energy
Epot(MMFF94)=48.1027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.359 g/mol  logS: -4.18973  SlogP: 2.82337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0158128  Sterimol/B1: 2.04934  Sterimol/B2: 2.71869  Sterimol/B3: 3.41962
  Sterimol/B4: 6.24981  Sterimol/L: 16.5961 
 
 Surface and Volume Properties
  Accessible surface: 532.069  Positive charged surface: 311.423  Negative charged surface: 215.188  Volume: 262.75
  Hydrophobic surface: 316.673  Hydrophilic surface: 215.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.