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PUBCHEM-ZINC02140545

 MMsINC code: MMs02875915
Type: Neutral
Formula: C11H12N2O2S
SMILES:   s1c2c(nc1C(=O)NCCOC)cccc2
InChI:   InChI=1/C11H12N2O2S/c1-15-7-6-12-10(14)11-13-8-4-2-3-5-9(8)16-11/h2-5H,6-7H2,1H3,(H,12,14)

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Potential Energy
Epot(MMFF94)=48.1918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.295 g/mol  logS: -2.19058  SlogP: 1.6725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0176819  Sterimol/B1: 2.33314  Sterimol/B2: 2.58802  Sterimol/B3: 3.3383
  Sterimol/B4: 5.96547  Sterimol/L: 15.4592 
 
 Surface and Volume Properties
  Accessible surface: 463.193  Positive charged surface: 301.376  Negative charged surface: 161.817  Volume: 216.875
  Hydrophobic surface: 377.228  Hydrophilic surface: 85.965
 
 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.