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PUBCHEM-ZINC00528679

MMsINC code: MMs02700058

Type: Neutral
Formula: C12H13NO3S
SMILES:   S(=O)(=O)(NC)c1c2c(cccc2)c(OC)cc1
InChI:   InChI=1/C12H13NO3S/c1-13-17(14,15)12-8-7-11(16-2)9-5-3-4-6-10(9)12/h3-8,13H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=40.6978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.306 g/mol  logS: -3.15112  SlogP: 1.7565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120302  Sterimol/B1: 2.21204  Sterimol/B2: 2.83295  Sterimol/B3: 5.36389
  Sterimol/B4: 7.00743  Sterimol/L: 12.0184 
 
 Surface and Volume Properties
  Accessible surface: 435.098  Positive charged surface: 280.626  Negative charged surface: 146.792  Volume: 225.25
  Hydrophobic surface: 349.694  Hydrophilic surface: 85.404
 
 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.