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IFLAB-ZINC04304763

 MMsINC code: MMs02037879
Type: Neutral
Formula: C22H20N4OS
SMILES:   s1c2c(nc1N(C(=O)c1ccc(N(C)C)cc1)Cc1ncccc1)cccc2
InChI:   InChI=1/C22H20N4OS/c1-25(2)18-12-10-16(11-13-18)21(27)26(15-17-7-5-6-14-23-17)22-24-19-8-3-4-9-20(19)28-22/h3-14H,15H2,1-2H3

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Potential Energy
Epot(MMFF94)=137.053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.495 g/mol  logS: -5.12582  SlogP: 4.8707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126539  Sterimol/B1: 2.86102  Sterimol/B2: 3.76367  Sterimol/B3: 4.28119
  Sterimol/B4: 9.54415  Sterimol/L: 15.3244 
 
 Surface and Volume Properties
  Accessible surface: 621.21  Positive charged surface: 414.227  Negative charged surface: 206.982  Volume: 370.125
  Hydrophobic surface: 569.522  Hydrophilic surface: 51.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.