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CHEMDIV-ZINC03649913

 MMsINC code: MMs00913924
Type: Neutral
Formula: C21H24N4OS
SMILES:   s1cccc1C(=O)Nc1cc2c(nc(N3CCN(CC3)CC)cc2C)cc1
InChI:   InChI=1/C21H24N4OS/c1-3-24-8-10-25(11-9-24)20-13-15(2)17-14-16(6-7-18(17)23-20)22-21(26)19-5-4-12-27-19/h4-7,12-14H,3,8-11H2,1-2H3,(H,22,26)

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Potential Energy
Epot(MMFF94)=135.834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.516 g/mol  logS: -4.83661  SlogP: 3.99892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254793  Sterimol/B1: 2.43143  Sterimol/B2: 4.3087  Sterimol/B3: 4.53499
  Sterimol/B4: 5.12045  Sterimol/L: 21.8644 
 
 Surface and Volume Properties
  Accessible surface: 660.865  Positive charged surface: 423.59  Negative charged surface: 232.113  Volume: 367.875
  Hydrophobic surface: 568.23  Hydrophilic surface: 92.635
 
 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


MMs00913925
CHEMDIV-ZINC03649913