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IFLAB-ZINC02720099

 MMsINC code: MMs02001568
Type: Neutral
Formula: C19H22N4O2S
SMILES:   S(CC(=O)N1CCCCCC1)C1=Nc2c([nH]c3c2cccc3)C(=O)N1C
InChI:   InChI=1/C19H22N4O2S/c1-22-18(25)17-16(13-8-4-5-9-14(13)20-17)21-19(22)26-12-15(24)23-10-6-2-3-7-11-23/h4-5,8-9,20H,2-3,6-7,10-12H2,1H3

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Potential Energy
Epot(MMFF94)=45.7728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.477 g/mol  logS: -4.59862  SlogP: 3.3768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395027  Sterimol/B1: 2.03208  Sterimol/B2: 3.27718  Sterimol/B3: 3.56686
  Sterimol/B4: 10.3183  Sterimol/L: 16.1726 
 
 Surface and Volume Properties
  Accessible surface: 605.394  Positive charged surface: 406.082  Negative charged surface: 194.046  Volume: 344.25
  Hydrophobic surface: 475.574  Hydrophilic surface: 129.82
 
 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.