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ENAMINE-ZINC03587988

 MMsINC code: MMs01518384
Type: Neutral
Formula: C19H17N5OS
SMILES:   S(CC(=O)c1c2c([nH]c1C)cccc2)c1nnc(n1C)-c1ccncc1
InChI:   InChI=1/C19H17N5OS/c1-12-17(14-5-3-4-6-15(14)21-12)16(25)11-26-19-23-22-18(24(19)2)13-7-9-20-10-8-13/h3-10,21H,11H2,1-2H3

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Potential Energy
Epot(MMFF94)=81.9158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.445 g/mol  logS: -5.63059  SlogP: 4.00102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0702825  Sterimol/B1: 2.20013  Sterimol/B2: 3.91824  Sterimol/B3: 4.74912
  Sterimol/B4: 8.36536  Sterimol/L: 18.6019 
 
 Surface and Volume Properties
  Accessible surface: 623.651  Positive charged surface: 378.068  Negative charged surface: 241.562  Volume: 335.625
  Hydrophobic surface: 481.568  Hydrophilic surface: 142.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.