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PUBCHEM-ZINC02155565

 MMsINC code: MMs02877409
Type: Neutral
Formula: C9H9NO4S
SMILES:   s1c(NC(=O)C)c(cc1C(=O)C)C(O)=O
InChI:   InChI=1/C9H9NO4S/c1-4(11)7-3-6(9(13)14)8(15-7)10-5(2)12/h3H,1-2H3,(H,10,12)(H,13,14)

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Potential Energy
Epot(MMFF94)=30.1509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.24 g/mol  logS: -1.99393  SlogP: 1.6073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.016589  Sterimol/B1: 2.37513  Sterimol/B2: 2.3758  Sterimol/B3: 2.41781
  Sterimol/B4: 7.62835  Sterimol/L: 12.1721 
 
 Surface and Volume Properties
  Accessible surface: 407.881  Positive charged surface: 220.591  Negative charged surface: 187.291  Volume: 190.5
  Hydrophobic surface: 232.262  Hydrophilic surface: 175.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02877410
PUBCHEM-ZINC02155565