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ENAMINE-ZINC04516629

 MMsINC code: MMs01545335
Type: Neutral
Formula: C19H19N5OS2
SMILES:   s1cccc1-c1nnc(SCC(=O)N2N=C(CC2)c2ccccc2)n1CC
InChI:   InChI=1/C19H19N5OS2/c1-2-23-18(16-9-6-12-26-16)20-21-19(23)27-13-17(25)24-11-10-15(22-24)14-7-4-3-5-8-14/h3-9,12H,2,10-11,13H2,1H3

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Potential Energy
Epot(MMFF94)=79.0923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.527 g/mol  logS: -6.53923  SlogP: 4.0216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129485  Sterimol/B1: 2.04918  Sterimol/B2: 2.94293  Sterimol/B3: 3.747
  Sterimol/B4: 7.80318  Sterimol/L: 20.3532 
 
 Surface and Volume Properties
  Accessible surface: 670.152  Positive charged surface: 384.773  Negative charged surface: 285.379  Volume: 364.625
  Hydrophobic surface: 535.933  Hydrophilic surface: 134.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.