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PUBCHEM-ZINC02505795

 MMsINC code: MMs02890163
Type: Neutral
Formula: C9H10N2O4S
SMILES:   s1ccc(C(=O)N)c1NC(=O)C(OCC)=O
InChI:   InChI=1/C9H10N2O4S/c1-2-15-9(14)7(13)11-8-5(6(10)12)3-4-16-8/h3-4H,2H2,1H3,(H2,10,12)(H,11,13)

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Potential Energy
Epot(MMFF94)=45.4535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.255 g/mol  logS: -2.53948  SlogP: 0.3486  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00835397  Sterimol/B1: 2.37521  Sterimol/B2: 2.37559  Sterimol/B3: 4.34429
  Sterimol/B4: 4.42733  Sterimol/L: 14.4729 
 
 Surface and Volume Properties
  Accessible surface: 441.156  Positive charged surface: 248.119  Negative charged surface: 193.036  Volume: 202.75
  Hydrophobic surface: 234.949  Hydrophilic surface: 206.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.