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PUBCHEM-ZINC00097399

 MMsINC code: MMs02632580
Type: Neutral
Formula: C12H15NO3S
SMILES:   S(CC(=O)N1CCOCC1)c1ccccc1O
InChI:   InChI=1/C12H15NO3S/c14-10-3-1-2-4-11(10)17-9-12(15)13-5-7-16-8-6-13/h1-4,14H,5-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.6931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.322 g/mol  logS: -2.40239  SlogP: 1.3431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308793  Sterimol/B1: 2.97943  Sterimol/B2: 3.10109  Sterimol/B3: 3.15563
  Sterimol/B4: 5.32752  Sterimol/L: 14.8316 
 
 Surface and Volume Properties
  Accessible surface: 469.922  Positive charged surface: 316.463  Negative charged surface: 153.46  Volume: 235
  Hydrophobic surface: 348.955  Hydrophilic surface: 120.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.