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ASINEX-ZINC04216187

 MMsINC code: MMs00318344
Type: Neutral
Formula: C21H30N4O3S
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc1OCOc1c2)CCN(CC)CC)NCCC
InChI:   InChI=1/C21H30N4O3S/c1-4-7-22-21(29)25(9-8-24(5-2)6-3)13-16-10-15-11-18-19(28-14-27-18)12-17(15)23-20(16)26/h10-12H,4-9,13-14H2,1-3H3,(H,22,29)(H,23,26)

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Potential Energy
Epot(MMFF94)=75.9268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.562 g/mol  logS: -4.62255  SlogP: 2.6791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113346  Sterimol/B1: 2.41513  Sterimol/B2: 2.5132  Sterimol/B3: 5.5419
  Sterimol/B4: 11.6101  Sterimol/L: 15.9493 
 
 Surface and Volume Properties
  Accessible surface: 674.632  Positive charged surface: 478.77  Negative charged surface: 195.862  Volume: 408.875
  Hydrophobic surface: 467.919  Hydrophilic surface: 206.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00318345
ASINEX-ZINC04216187