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ENAMINE-ZINC03340177

 MMsINC code: MMs01382663
Type: Neutral
Formula: C18H20N4OS
SMILES:   s1c2ncnc(N3CCN(CC3)c3ccccc3O)c2c(C)c1C
InChI:   InChI=1/C18H20N4OS/c1-12-13(2)24-18-16(12)17(19-11-20-18)22-9-7-21(8-10-22)14-5-3-4-6-15(14)23/h3-6,11,23H,7-10H2,1-2H3

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Potential Energy
Epot(MMFF94)=185.157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.451 g/mol  logS: -4.77384  SlogP: 3.34034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571681  Sterimol/B1: 2.93541  Sterimol/B2: 3.51297  Sterimol/B3: 3.67235
  Sterimol/B4: 7.70118  Sterimol/L: 16.1161 
 
 Surface and Volume Properties
  Accessible surface: 570.385  Positive charged surface: 368.922  Negative charged surface: 197.511  Volume: 321.75
  Hydrophobic surface: 442.041  Hydrophilic surface: 128.344
 
 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: no related molecules available.