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ASINEX-ZINC00280772

 MMsINC code: MMs00107127
Type: Neutral
Formula: C18H18N4OS
SMILES:   s1c2CCCCc2c2c1ncnc2Nc1ccc(NC(=O)C)cc1
InChI:   InChI=1/C18H18N4OS/c1-11(23)21-12-6-8-13(9-7-12)22-17-16-14-4-2-3-5-15(14)24-18(16)20-10-19-17/h6-10H,2-5H2,1H3,(H,21,23)(H,19,20,22)

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Potential Energy
Epot(MMFF94)=87.4263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.435 g/mol  logS: -5.78251  SlogP: 4.27204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270764  Sterimol/B1: 2.67821  Sterimol/B2: 3.61895  Sterimol/B3: 3.67657
  Sterimol/B4: 6.7785  Sterimol/L: 17.3257 
 
 Surface and Volume Properties
  Accessible surface: 570.217  Positive charged surface: 371.487  Negative charged surface: 193.323  Volume: 313.375
  Hydrophobic surface: 449.804  Hydrophilic surface: 120.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.