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CHEMBRIDGE-ZINC00985891

 MMsINC code: MMs00649694
Type: Neutral
Formula: C17H18N4OS2
SMILES:   s1cccc1-c1nnc(SCC(=O)Nc2ccc(cc2)C)n1CC
InChI:   InChI=1/C17H18N4OS2/c1-3-21-16(14-5-4-10-23-14)19-20-17(21)24-11-15(22)18-13-8-6-12(2)7-9-13/h4-10H,3,11H2,1-2H3,(H,18,22)

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Potential Energy
Epot(MMFF94)=71.0574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.49 g/mol  logS: -6.6063  SlogP: 4.33212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0110936  Sterimol/B1: 2.28321  Sterimol/B2: 2.49102  Sterimol/B3: 3.31631
  Sterimol/B4: 6.76909  Sterimol/L: 21.0172 
 
 Surface and Volume Properties
  Accessible surface: 621.807  Positive charged surface: 346.445  Negative charged surface: 275.363  Volume: 331.625
  Hydrophobic surface: 489.704  Hydrophilic surface: 132.103
 
 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.