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CHEMBRIDGE-ZINC00985892

 MMsINC code: MMs00649695
Type: Neutral
Formula: C18H18N4OS2
SMILES:   s1cccc1-c1nnc(SCC(=O)Nc2ccc(cc2)C)n1CC=C
InChI:   InChI=1/C18H18N4OS2/c1-3-10-22-17(15-5-4-11-24-15)20-21-18(22)25-12-16(23)19-14-8-6-13(2)7-9-14/h3-9,11H,1,10,12H2,2H3,(H,19,23)

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Potential Energy
Epot(MMFF94)=84.2034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.501 g/mol  logS: -6.77532  SlogP: 4.49822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214915  Sterimol/B1: 2.85437  Sterimol/B2: 3.72482  Sterimol/B3: 4.28784
  Sterimol/B4: 5.14561  Sterimol/L: 20.9805 
 
 Surface and Volume Properties
  Accessible surface: 633.635  Positive charged surface: 349.869  Negative charged surface: 283.766  Volume: 342.25
  Hydrophobic surface: 473.453  Hydrophilic surface: 160.182
 
 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.