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IFLAB-ZINC04504014

 MMsINC code: MMs02056000
Type: Neutral
Formula: C18H18N4O2S
SMILES:   S(CC(=O)Nc1cc(ccc1C)C)C1=NC(=O)N2C(=N1)C(=CC=C2)C
InChI:   InChI=1/C18H18N4O2S/c1-11-6-7-12(2)14(9-11)19-15(23)10-25-17-20-16-13(3)5-4-8-22(16)18(24)21-17/h4-9H,10H2,1-3H3,(H,19,23)

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Potential Energy
Epot(MMFF94)=47.5951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.434 g/mol  logS: -5.44892  SlogP: 3.63884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0128843  Sterimol/B1: 2.05077  Sterimol/B2: 2.17416  Sterimol/B3: 3.73972
  Sterimol/B4: 7.60216  Sterimol/L: 18.7003 
 
 Surface and Volume Properties
  Accessible surface: 618.559  Positive charged surface: 352.112  Negative charged surface: 266.446  Volume: 329.5
  Hydrophobic surface: 474.773  Hydrophilic surface: 143.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.