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CHEMBLOCK-ZINC03169419

 MMsINC code: MMs00537476
Type: Neutral
Formula: C14H13N5OS2
SMILES:   S(CC(=O)Nc1ccccc1)c1nc(nc(SC)c1C#N)N
InChI:   InChI=1/C14H13N5OS2/c1-21-12-10(7-15)13(19-14(16)18-12)22-8-11(20)17-9-5-3-2-4-6-9/h2-6H,8H2,1H3,(H,17,20)(H2,16,18,19)

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Potential Energy
Epot(MMFF94)=18.9414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.424 g/mol  logS: -5.62304  SlogP: 2.38318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0110701  Sterimol/B1: 2.55585  Sterimol/B2: 2.77565  Sterimol/B3: 4.90914
  Sterimol/B4: 5.55792  Sterimol/L: 19.1933 
 
 Surface and Volume Properties
  Accessible surface: 580.769  Positive charged surface: 327.315  Negative charged surface: 253.454  Volume: 293.5
  Hydrophobic surface: 306.57  Hydrophilic surface: 274.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.