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ENAMINE-ZINC03306204

 MMsINC code: MMs01361290
Type: Neutral
Formula: C9H11NO3S
SMILES:   s1c(ccc1C)C(=O)NCC(OC)=O
InChI:   InChI=1/C9H11NO3S/c1-6-3-4-7(14-6)9(12)10-5-8(11)13-2/h3-4H,5H2,1-2H3,(H,10,12)

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Potential Energy
Epot(MMFF94)=27.1755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.257 g/mol  logS: -2.05924  SlogP: 0.95932  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0134457  Sterimol/B1: 2.37652  Sterimol/B2: 2.37959  Sterimol/B3: 2.51212
  Sterimol/B4: 5.9058  Sterimol/L: 15.0425 
 
 Surface and Volume Properties
  Accessible surface: 424.711  Positive charged surface: 259.362  Negative charged surface: 165.349  Volume: 192.375
  Hydrophobic surface: 329.295  Hydrophilic surface: 95.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.