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ENAMINE-ZINC04869465

 MMsINC code: MMs01560471
Type: Neutral
Formula: C18H20N4OS
SMILES:   s1c2ncnc(N3CCN(CC3)c3ccc(O)cc3)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)14-3-5-15(23)6-4-14/h3-6,11,23H,7-10H2,1-2H3

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Potential Energy
Epot(MMFF94)=182.489 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: 0.0808036  Sterimol/B1: 3.1098  Sterimol/B2: 3.23702  Sterimol/B3: 3.91945
  Sterimol/B4: 7.56963  Sterimol/L: 16.8125 
 
 Surface and Volume Properties
  Accessible surface: 569.076  Positive charged surface: 369.168  Negative charged surface: 195.955  Volume: 324.125
  Hydrophobic surface: 432.29  Hydrophilic surface: 136.786
 
 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.