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PUBCHEM-ZINC06388560

 MMsINC code: MMs03701333
Type: Neutral
Formula: C12H13NO3S
SMILES:   S(O)(=O)(=O)c1cc2c(cc1)c(N(C)C)ccc2
InChI:   InChI=1/C12H13NO3S/c1-13(2)12-5-3-4-9-8-10(17(14,15)16)6-7-11(9)12/h3-8H,1-2H3,(H,14,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.6195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.306 g/mol  logS: -3.24024  SlogP: 1.5868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0820772  Sterimol/B1: 2.40731  Sterimol/B2: 2.94674  Sterimol/B3: 4.73475
  Sterimol/B4: 5.9457  Sterimol/L: 12.5612 
 
 Surface and Volume Properties
  Accessible surface: 441.066  Positive charged surface: 259.299  Negative charged surface: 172.825  Volume: 222.5
  Hydrophobic surface: 321.225  Hydrophilic surface: 119.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03701334
PUBCHEM-ZINC06388560