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CHEMBRIDGE-ZINC02262228

 MMsINC code: MMs00705539
Type: Neutral
Formula: C15H14N4O2S2
SMILES:   S(CC(=O)c1ccc(OC)cc1)c1nc(nc(SC)c1C#N)N
InChI:   InChI=1/C15H14N4O2S2/c1-21-10-5-3-9(4-6-10)12(20)8-23-14-11(7-16)13(22-2)18-15(17)19-14/h3-6H,8H2,1-2H3,(H2,17,18,19)

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Potential Energy
Epot(MMFF94)=23.2898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.435 g/mol  logS: -5.77624  SlogP: 2.63598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00592488  Sterimol/B1: 2.37434  Sterimol/B2: 2.37682  Sterimol/B3: 2.63499
  Sterimol/B4: 7.72067  Sterimol/L: 18.8944 
 
 Surface and Volume Properties
  Accessible surface: 597.636  Positive charged surface: 354.976  Negative charged surface: 242.66  Volume: 308.25
  Hydrophobic surface: 326.235  Hydrophilic surface: 271.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.