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PUBCHEM-ZINC00253563

 MMsINC code: MMs02645924
Type: Neutral
Formula: C13H15N3OS
SMILES:   s1c(cnc1NC(=O)Nc1ccc(cc1)CC)C
InChI:   InChI=1/C13H15N3OS/c1-3-10-4-6-11(7-5-10)15-12(17)16-13-14-8-9(2)18-13/h4-8H,3H2,1-2H3,(H2,14,15,16,17)

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Potential Energy
Epot(MMFF94)=35.4601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.349 g/mol  logS: -4.02595  SlogP: 3.65789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0206317  Sterimol/B1: 2.31053  Sterimol/B2: 2.81511  Sterimol/B3: 3.58183
  Sterimol/B4: 4.99795  Sterimol/L: 17.5599 
 
 Surface and Volume Properties
  Accessible surface: 509.061  Positive charged surface: 320.893  Negative charged surface: 188.168  Volume: 250.625
  Hydrophobic surface: 399.282  Hydrophilic surface: 109.779
 
 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.