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ASINEX-ZINC05046182

 MMsINC code: MMs00440484
Type: Neutral
Formula: C17H18N4OS2
SMILES:   s1cccc1-c1nnc(SCC(=O)Nc2ccccc2CC)n1C
InChI:   InChI=1/C17H18N4OS2/c1-3-12-7-4-5-8-13(12)18-15(22)11-24-17-20-19-16(21(17)2)14-9-6-10-23-14/h4-10H,3,11H2,1-2H3,(H,18,22)

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Potential Energy
Epot(MMFF94)=74.038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.49 g/mol  logS: -6.48086  SlogP: 4.19597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129307  Sterimol/B1: 2.24116  Sterimol/B2: 2.52239  Sterimol/B3: 3.47414
  Sterimol/B4: 7.47821  Sterimol/L: 19.9853 
 
 Surface and Volume Properties
  Accessible surface: 619.754  Positive charged surface: 351.724  Negative charged surface: 268.03  Volume: 330.125
  Hydrophobic surface: 492.15  Hydrophilic surface: 127.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.