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IBS-ZINC05055103

 MMsINC code: MMs01920219
Type: Neutral
Formula: C21H27N5OS
SMILES:   s1c2c(ncnc2NCCN2CCOCC2)c2c3c(CCC3)c(nc12)C(C)C
InChI:   InChI=1/C21H27N5OS/c1-13(2)17-15-5-3-4-14(15)16-18-19(28-21(16)25-17)20(24-12-23-18)22-6-7-26-8-10-27-11-9-26/h12-13H,3-11H2,1-2H3,(H,22,23,24)

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Potential Energy
Epot(MMFF94)=88.3098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.547 g/mol  logS: -5.1716  SlogP: 3.59564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0262578  Sterimol/B1: 2.12922  Sterimol/B2: 2.41725  Sterimol/B3: 4.81998
  Sterimol/B4: 8.12984  Sterimol/L: 18.9686 
 
 Surface and Volume Properties
  Accessible surface: 688.159  Positive charged surface: 539.796  Negative charged surface: 142.827  Volume: 381.625
  Hydrophobic surface: 545.338  Hydrophilic surface: 142.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01920220
IBS-ZINC05055103