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MAYBRIDGE-ZINC00082812

 MMsINC code: MMs02129178
Type: Neutral
Formula: C9H11NO3S
SMILES:   s1ccc(NC(=O)CC)c1C(OC)=O
InChI:   InChI=1/C9H11NO3S/c1-3-7(11)10-6-4-5-14-8(6)9(12)13-2/h4-5H,3H2,1-2H3,(H,10,11)

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Potential Energy
Epot(MMFF94)=35.4994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.257 g/mol  logS: -1.9845  SlogP: 1.8832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.021075  Sterimol/B1: 2.38512  Sterimol/B2: 2.46392  Sterimol/B3: 2.62549
  Sterimol/B4: 6.62816  Sterimol/L: 13.3783 
 
 Surface and Volume Properties
  Accessible surface: 415.848  Positive charged surface: 260.283  Negative charged surface: 155.565  Volume: 190.25
  Hydrophobic surface: 325.947  Hydrophilic surface: 89.901
 
 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.