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IFLAB-ZINC04341954

 MMsINC code: MMs02045444
Type: Neutral
Formula: C19H22N4OS
SMILES:   S(CCN1CCCC1)C1=Nc2c([nH]c3c2cccc3)C(=O)N1CC=C
InChI:   InChI=1/C19H22N4OS/c1-2-9-23-18(24)17-16(14-7-3-4-8-15(14)20-17)21-19(23)25-13-12-22-10-5-6-11-22/h2-4,7-8,20H,1,5-6,9-13H2

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Potential Energy
Epot(MMFF94)=32.3125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.478 g/mol  logS: -4.52262  SlogP: 3.6262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489765  Sterimol/B1: 2.097  Sterimol/B2: 2.46797  Sterimol/B3: 4.50075
  Sterimol/B4: 11.6322  Sterimol/L: 16.0969 
 
 Surface and Volume Properties
  Accessible surface: 623.784  Positive charged surface: 416.44  Negative charged surface: 201.399  Volume: 343.375
  Hydrophobic surface: 479.608  Hydrophilic surface: 144.176
 
 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


MMs02045445
IFLAB-ZINC04341954