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COMGENEX-ZINC06765807

 MMsINC code: MMs01201331
Type: Neutral
Formula: C21H25N5OS
SMILES:   s1cccc1-c1nc(NCCC(=O)N2CCN(CC2)CC)c2c(n1)cccc2
InChI:   InChI=1/C21H25N5OS/c1-2-25-11-13-26(14-12-25)19(27)9-10-22-20-16-6-3-4-7-17(16)23-21(24-20)18-8-5-15-28-18/h3-8,15H,2,9-14H2,1H3,(H,22,23,24)

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Potential Energy
Epot(MMFF94)=74.002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.531 g/mol  logS: -4.87279  SlogP: 3.3244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187719  Sterimol/B1: 2.95099  Sterimol/B2: 3.71678  Sterimol/B3: 5.65212
  Sterimol/B4: 8.1436  Sterimol/L: 19.2635 
 
 Surface and Volume Properties
  Accessible surface: 698.757  Positive charged surface: 458.651  Negative charged surface: 234.429  Volume: 383.125
  Hydrophobic surface: 594.217  Hydrophilic surface: 104.54
 
 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


MMs01201332
COMGENEX-ZINC06765807