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ENAMINE-ZINC04162415

 MMsINC code: MMs01531948
Type: Neutral
Formula: C9H12N2O3S
SMILES:   S(=O)(=NC(OCC)=O)(N)c1ccccc1
InChI:   InChI=1/C9H12N2O3S/c1-2-14-9(12)11-15(10,13)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,10,11,12,13)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=-38.7782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.272 g/mol  logS: -2.3435  SlogP: 1.6488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0906808  Sterimol/B1: 2.50139  Sterimol/B2: 3.44851  Sterimol/B3: 4.5823
  Sterimol/B4: 5.56552  Sterimol/L: 13.8638 
 
 Surface and Volume Properties
  Accessible surface: 433.14  Positive charged surface: 260.51  Negative charged surface: 172.63  Volume: 200.875
  Hydrophobic surface: 281.688  Hydrophilic surface: 151.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 1  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.