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MAYBRIDGE-ZINC04333025

 MMsINC code: MMs02167446
Type: Neutral
Formula: C15H20N4S
SMILES:   S(CC=C)C=1NN=C(NN=1)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C15H20N4S/c1-5-10-20-14-18-16-13(17-19-14)11-6-8-12(9-7-11)15(2,3)4/h5-9H,1,10H2,2-4H3,(H,16,17)(H,18,19)

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Potential Energy
Epot(MMFF94)=95.6148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.419 g/mol  logS: -5.82945  SlogP: 3.0287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344833  Sterimol/B1: 2.50166  Sterimol/B2: 3.76059  Sterimol/B3: 4.48598
  Sterimol/B4: 4.59338  Sterimol/L: 18.588 
 
 Surface and Volume Properties
  Accessible surface: 555.997  Positive charged surface: 329.986  Negative charged surface: 226.011  Volume: 289.875
  Hydrophobic surface: 314.142  Hydrophilic surface: 241.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.