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ENAMINE-ZINC03384167

 MMsINC code: MMs01409105
Type: Neutral
Formula: C9H11NO3S
SMILES:   s1ccc(C)c1C(OC(C(=O)N)C)=O
InChI:   InChI=1/C9H11NO3S/c1-5-3-4-14-7(5)9(12)13-6(2)8(10)11/h3-4,6H,1-2H3,(H2,10,11)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=36.6028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.257 g/mol  logS: -2.33952  SlogP: 1.08712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0711457  Sterimol/B1: 2.01223  Sterimol/B2: 2.56394  Sterimol/B3: 3.9324
  Sterimol/B4: 6.00038  Sterimol/L: 12.7477 
 
 Surface and Volume Properties
  Accessible surface: 414.254  Positive charged surface: 220.513  Negative charged surface: 193.741  Volume: 190.5
  Hydrophobic surface: 267.677  Hydrophilic surface: 146.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.