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PUBCHEM-ZINC01708981

 MMsINC code: MMs02819053
Type: Neutral
Formula: C10H13N3O2S
SMILES:   S=C(Nc1ccccc1)NNC(OCC)=O
InChI:   InChI=1/C10H13N3O2S/c1-2-15-10(14)13-12-9(16)11-8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,13,14)(H2,11,12,16)

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Potential Energy
Epot(MMFF94)=65.6461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.299 g/mol  logS: -3.15178  SlogP: 1.6341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210509  Sterimol/B1: 2.99913  Sterimol/B2: 3.03271  Sterimol/B3: 3.47934
  Sterimol/B4: 4.68179  Sterimol/L: 16.2891 
 
 Surface and Volume Properties
  Accessible surface: 470.446  Positive charged surface: 272.823  Negative charged surface: 197.623  Volume: 218.75
  Hydrophobic surface: 285.494  Hydrophilic surface: 184.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.