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IBS-ZINC05500434

 MMsINC code: MMs01954065
Type: Neutral
Formula: C20H26N4O2S
SMILES:   s1c2c(ncnc2N(CCO)CCO)c2c3c(CCC3)c(nc12)CCCC
InChI:   InChI=1/C20H26N4O2S/c1-2-3-7-15-13-5-4-6-14(13)16-17-18(27-20(16)23-15)19(22-12-21-17)24(8-10-25)9-11-26/h12,25-26H,2-11H2,1H3

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Potential Energy
Epot(MMFF94)=141.448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.52 g/mol  logS: -5.53677  SlogP: 2.86171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0647362  Sterimol/B1: 2.27468  Sterimol/B2: 2.69703  Sterimol/B3: 5.37135
  Sterimol/B4: 8.2753  Sterimol/L: 18.2486 
 
 Surface and Volume Properties
  Accessible surface: 652.24  Positive charged surface: 501.977  Negative charged surface: 144.292  Volume: 367.5
  Hydrophobic surface: 464.481  Hydrophilic surface: 187.759
 
 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: no related molecules available.