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PUBCHEM-ZINC05445094

 MMsINC code: MMs03271431
Type: Neutral
Formula: C18H19N5O2S
SMILES:   S(CC(=O)N\N=C(\C)/c1occc1)c1nnc(n1CC)-c1ccccc1
InChI:   InChI=1/C18H19N5O2S/c1-3-23-17(14-8-5-4-6-9-14)21-22-18(23)26-12-16(24)20-19-13(2)15-10-7-11-25-15/h4-11H,3,12H2,1-2H3,(H,20,24)/b19-13-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.449 g/mol  logS: -6.75084  SlogP: 3.4569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0120905  Sterimol/B1: 2.15964  Sterimol/B2: 2.44536  Sterimol/B3: 3.48793
  Sterimol/B4: 7.74286  Sterimol/L: 19.7257 
 
 Surface and Volume Properties
  Accessible surface: 647.472  Positive charged surface: 359.782  Negative charged surface: 287.691  Volume: 344.625
  Hydrophobic surface: 491.4  Hydrophilic surface: 156.072
 
 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.