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CHEMDIV-ZINC00203354

 MMsINC code: MMs00838912
Type: Neutral
Formula: C8H11N3O2S
SMILES:   S(CC(=O)N)c1nc(cc(OC)n1)C
InChI:   InChI=1/C8H11N3O2S/c1-5-3-7(13-2)11-8(10-5)14-4-6(9)12/h3H,4H2,1-2H3,(H2,9,12)

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Potential Energy
Epot(MMFF94)=8.29808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.261 g/mol  logS: -2.86447  SlogP: 0.37102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0207784  Sterimol/B1: 2.37656  Sterimol/B2: 2.512  Sterimol/B3: 2.86724
  Sterimol/B4: 7.03371  Sterimol/L: 13.2309 
 
 Surface and Volume Properties
  Accessible surface: 419.782  Positive charged surface: 279.08  Negative charged surface: 140.701  Volume: 190.875
  Hydrophobic surface: 225.836  Hydrophilic surface: 193.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.