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ENAMINE-ZINC06862140

 MMsINC code: MMs01707368
Type: Neutral
Formula: C18H14N6OS
SMILES:   s1cc(nc1NC(=O)c1cc(-n2nnnc2)ccc1)-c1ccc(cc1)C
InChI:   InChI=1/C18H14N6OS/c1-12-5-7-13(8-6-12)16-10-26-18(20-16)21-17(25)14-3-2-4-15(9-14)24-11-19-22-23-24/h2-11H,1H3,(H,20,21,25)

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Potential Energy
Epot(MMFF94)=88.0728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.417 g/mol  logS: -5.36379  SlogP: 3.34652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00136099  Sterimol/B1: 2.19195  Sterimol/B2: 2.51236  Sterimol/B3: 3.87504
  Sterimol/B4: 5.5102  Sterimol/L: 20.9545 
 
 Surface and Volume Properties
  Accessible surface: 614.761  Positive charged surface: 283.672  Negative charged surface: 297.416  Volume: 326.625
  Hydrophobic surface: 503.167  Hydrophilic surface: 111.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.