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PUBCHEM-ZINC02755197

 MMsINC code: MMs02917508
Type: Neutral
Formula: C10H13NO3S
SMILES:   s1c(C)c(CC)c(C(O)=O)c1NC(=O)C
InChI:   InChI=1/C10H13NO3S/c1-4-7-5(2)15-9(11-6(3)12)8(7)10(13)14/h4H2,1-3H3,(H,11,12)(H,13,14)

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Potential Energy
Epot(MMFF94)=38.6934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.284 g/mol  logS: -2.51782  SlogP: 2.27549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725864  Sterimol/B1: 2.05806  Sterimol/B2: 4.12421  Sterimol/B3: 4.14765
  Sterimol/B4: 5.6332  Sterimol/L: 12.5542 
 
 Surface and Volume Properties
  Accessible surface: 428.944  Positive charged surface: 249.874  Negative charged surface: 179.07  Volume: 206.25
  Hydrophobic surface: 280.75  Hydrophilic surface: 148.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02917509
PUBCHEM-ZINC02755197