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CHEMBLOCK-ZINC04743750

 MMsINC code: MMs00575725
Type: Neutral
Formula: C17H17N5O3S
SMILES:   s1cc(cc1C1C(C(OCC)=O)=C(OC(N)=C1C#N)C)Cn1ncnc1
InChI:   InChI=1/C17H17N5O3S/c1-3-24-17(23)14-10(2)25-16(19)12(5-18)15(14)13-4-11(7-26-13)6-22-9-20-8-21-22/h4,7-9,15H,3,6,19H2,1-2H3/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.8163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.421 g/mol  logS: -3.88081  SlogP: 2.29908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109863  Sterimol/B1: 2.30496  Sterimol/B2: 3.51407  Sterimol/B3: 4.18667
  Sterimol/B4: 9.65843  Sterimol/L: 14.3778 
 
 Surface and Volume Properties
  Accessible surface: 582.962  Positive charged surface: 365.33  Negative charged surface: 217.632  Volume: 333
  Hydrophobic surface: 353.34  Hydrophilic surface: 229.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.