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PUBCHEM-ZINC00224974

 MMsINC code: MMs02642278
Type: Neutral
Formula: C12H13NO3S
SMILES:   S1CC(N(C(=O)C)C1c1ccccc1)C(O)=O
InChI:   InChI=1/C12H13NO3S/c1-8(14)13-10(12(15)16)7-17-11(13)9-5-3-2-4-6-9/h2-6,10-11H,7H2,1H3,(H,15,16)/t10-,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.5155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.306 g/mol  logS: -2.44967  SlogP: 1.8292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.277392  Sterimol/B1: 2.41352  Sterimol/B2: 2.752  Sterimol/B3: 5.73594
  Sterimol/B4: 6.73739  Sterimol/L: 10.858 
 
 Surface and Volume Properties
  Accessible surface: 425.04  Positive charged surface: 247.255  Negative charged surface: 177.785  Volume: 225.375
  Hydrophobic surface: 291.901  Hydrophilic surface: 133.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02642279
PUBCHEM-ZINC00224974