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CHEMDIV-ZINC04035414

 MMsINC code: MMs00923714
Type: Neutral
Formula: C15H15N3OS
SMILES:   s1ccnc1N1C(N2C(CCC2)C1=O)c1ccccc1
InChI:   InChI=1/C15H15N3OS/c19-14-12-7-4-9-17(12)13(11-5-2-1-3-6-11)18(14)15-16-8-10-20-15/h1-3,5-6,8,10,12-13H,4,7,9H2/t12-,13-/m1/s1

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Potential Energy
Epot(MMFF94)=77.5519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.371 g/mol  logS: -3.20009  SlogP: 2.7484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210129  Sterimol/B1: 2.51811  Sterimol/B2: 3.22367  Sterimol/B3: 4.43792
  Sterimol/B4: 8.67836  Sterimol/L: 11.9015 
 
 Surface and Volume Properties
  Accessible surface: 470.218  Positive charged surface: 306.527  Negative charged surface: 163.691  Volume: 261.75
  Hydrophobic surface: 414.813  Hydrophilic surface: 55.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.