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CHEMSTAR-ZINC03190186

 MMsINC code: MMs01085360
Type: Neutral
Formula: C12H14N2O3S
SMILES:   s1cccc1C=1NC(=O)NC(C)C=1C(OCC)=O
InChI:   InChI=1/C12H14N2O3S/c1-3-17-11(15)9-7(2)13-12(16)14-10(9)8-5-4-6-18-8/h4-7H,3H2,1-2H3,(H2,13,14,16)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=8.94189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.321 g/mol  logS: -2.97129  SlogP: 1.7236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106477  Sterimol/B1: 2.50929  Sterimol/B2: 2.70202  Sterimol/B3: 4.45165
  Sterimol/B4: 6.75618  Sterimol/L: 11.3587 
 
 Surface and Volume Properties
  Accessible surface: 457.673  Positive charged surface: 270.574  Negative charged surface: 187.099  Volume: 238.875
  Hydrophobic surface: 292.952  Hydrophilic surface: 164.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.