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PUBCHEM-ZINC06206507

 MMsINC code: MMs03614247
Type: Neutral
Formula: C13H18NO3S+
SMILES:   [S+](C(C(=O)Nc1ccccc1)C(OCC)=O)(C)C
InChI:   InChI=1/C13H17NO3S/c1-4-17-13(16)11(18(2)3)12(15)14-10-8-6-5-7-9-10/h5-9,11H,4H2,1-3H3/p+1/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.4538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.357 g/mol  logS: -3.18385  SlogP: 1.4347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0883898  Sterimol/B1: 2.44151  Sterimol/B2: 3.34901  Sterimol/B3: 4.30582
  Sterimol/B4: 7.28249  Sterimol/L: 15.3433 
 
 Surface and Volume Properties
  Accessible surface: 510.511  Positive charged surface: 328.901  Negative charged surface: 181.61  Volume: 260.75
  Hydrophobic surface: 376.781  Hydrophilic surface: 133.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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: no related molecules available.