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PUBCHEM-ZINC05996431

MMsINC code: MMs03480448

Type: Neutral
Formula: C13H15NO2S
SMILES:   s1cccc1CNCC(O)c1cc(O)ccc1
InChI:   InChI=1/C13H15NO2S/c15-11-4-1-3-10(7-11)13(16)9-14-8-12-5-2-6-17-12/h1-7,13-16H,8-9H2/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=54.2567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.334 g/mol  logS: -2.13546  SlogP: 2.6388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0426502  Sterimol/B1: 2.42478  Sterimol/B2: 2.83157  Sterimol/B3: 3.72655
  Sterimol/B4: 5.38018  Sterimol/L: 15.9561 
 
 Surface and Volume Properties
  Accessible surface: 493.873  Positive charged surface: 277.592  Negative charged surface: 216.281  Volume: 239.75
  Hydrophobic surface: 380.665  Hydrophilic surface: 113.208
 
 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


MMs03480449
PUBCHEM-ZINC05996431