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PUBCHEM-ZINC02046529

 MMsINC code: MMs02865044
Type: Neutral
Formula: C12H15NO3S
SMILES:   S(C(CC)(C(O)=O)c1ccccc1)CC(=O)N
InChI:   InChI=1/C12H15NO3S/c1-2-12(11(15)16,17-8-10(13)14)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H2,13,14)(H,15,16)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.9774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.322 g/mol  logS: -3.1537  SlogP: 1.9065  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190917  Sterimol/B1: 2.49499  Sterimol/B2: 2.52164  Sterimol/B3: 5.48759
  Sterimol/B4: 6.0031  Sterimol/L: 13.6749 
 
 Surface and Volume Properties
  Accessible surface: 450.76  Positive charged surface: 265.876  Negative charged surface: 184.884  Volume: 233.25
  Hydrophobic surface: 238.702  Hydrophilic surface: 212.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02865045
PUBCHEM-ZINC02046529