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IBS-ZINC02334890

 MMsINC code: MMs01835620
Type: Neutral
Formula: C18H20N4OS2
SMILES:   s1cccc1-c1nnc(SCC(=O)Nc2ccccc2C(C)C)n1C
InChI:   InChI=1/C18H20N4OS2/c1-12(2)13-7-4-5-8-14(13)19-16(23)11-25-18-21-20-17(22(18)3)15-9-6-10-24-15/h4-10,12H,11H2,1-3H3,(H,19,23)

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Potential Energy
Epot(MMFF94)=85.0946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.517 g/mol  logS: -6.99608  SlogP: 4.757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0205953  Sterimol/B1: 2.44476  Sterimol/B2: 2.56739  Sterimol/B3: 4.77322
  Sterimol/B4: 7.47531  Sterimol/L: 19.9074 
 
 Surface and Volume Properties
  Accessible surface: 639.317  Positive charged surface: 369.514  Negative charged surface: 269.803  Volume: 347.75
  Hydrophobic surface: 496.968  Hydrophilic surface: 142.349
 
 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.