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PUBCHEM-ZINC03677430

 MMsINC code: MMs03039437
Type: Neutral
Formula: C12H15NO2S
SMILES:   S(C)c1ccc(cc1)C(N)(C(O)=O)C1CC1
InChI:   InChI=1/C12H15NO2S/c1-16-10-6-4-9(5-7-10)12(13,11(14)15)8-2-3-8/h4-8H,2-3,13H2,1H3,(H,14,15)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.6142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.323 g/mol  logS: -2.69575  SlogP: 2.3686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156605  Sterimol/B1: 3.26546  Sterimol/B2: 3.81823  Sterimol/B3: 4.61735
  Sterimol/B4: 4.62844  Sterimol/L: 13.6885 
 
 Surface and Volume Properties
  Accessible surface: 442.268  Positive charged surface: 247.615  Negative charged surface: 194.653  Volume: 227.75
  Hydrophobic surface: 254.875  Hydrophilic surface: 187.393
 
 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


MMs03039438
PUBCHEM-ZINC03677430