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ENAMINE-ZINC03425340

 MMsINC code: MMs01434068
Type: Neutral
Formula: C18H24N4OS
SMILES:   s1c2c(nc1C=1C(=O)CN(CCCN(CC)CC)C=1N)cccc2
InChI:   InChI=1/C18H24N4OS/c1-3-21(4-2)10-7-11-22-12-14(23)16(17(22)19)18-20-13-8-5-6-9-15(13)24-18/h5-6,8-9H,3-4,7,10-12,19H2,1-2H3

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Potential Energy
Epot(MMFF94)=64.5039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.483 g/mol  logS: -3.33581  SlogP: 2.5402  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0677959  Sterimol/B1: 2.14587  Sterimol/B2: 3.19111  Sterimol/B3: 5.10889
  Sterimol/B4: 7.38035  Sterimol/L: 18.1991 
 
 Surface and Volume Properties
  Accessible surface: 622.743  Positive charged surface: 426.924  Negative charged surface: 195.819  Volume: 338.125
  Hydrophobic surface: 456.058  Hydrophilic surface: 166.685
 
 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


MMs01434069
ENAMINE-ZINC03425340