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ENAMINE-ZINC05503197

 MMsINC code: MMs01617354
Type: Neutral
Formula: C18H23N5S
SMILES:   s1c2c(nc1N\N=C\c1c(n(nc1C)CCCCC)C)cccc2
InChI:   InChI=1/C18H23N5S/c1-4-5-8-11-23-14(3)15(13(2)22-23)12-19-21-18-20-16-9-6-7-10-17(16)24-18/h6-7,9-10,12H,4-5,8,11H2,1-3H3,(H,20,21)/b19-12+

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Potential Energy
Epot(MMFF94)=57.2477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.483 g/mol  logS: -4.81001  SlogP: 5.01224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258353  Sterimol/B1: 2.44471  Sterimol/B2: 4.00675  Sterimol/B3: 4.43931
  Sterimol/B4: 4.70908  Sterimol/L: 21.7853 
 
 Surface and Volume Properties
  Accessible surface: 644.716  Positive charged surface: 428.422  Negative charged surface: 216.293  Volume: 343.25
  Hydrophobic surface: 519.567  Hydrophilic surface: 125.149
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.