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NCID-ZINC01020880

 MMsINC code: MMs02218253
Type: Neutral
Formula: C12H13NO2S
SMILES:   S(=O)(=O)(N(C)C)c1c2c(ccc1)cccc2
InChI:   InChI=1/C12H13NO2S/c1-13(2)16(14,15)12-9-5-7-10-6-3-4-8-11(10)12/h3-9H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.4404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.307 g/mol  logS: -3.17632  SlogP: 2.0901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124448  Sterimol/B1: 3.13156  Sterimol/B2: 3.22414  Sterimol/B3: 4.17043
  Sterimol/B4: 6.79045  Sterimol/L: 11.0463 
 
 Surface and Volume Properties
  Accessible surface: 408.206  Positive charged surface: 244.042  Negative charged surface: 155.006  Volume: 216.125
  Hydrophobic surface: 353.641  Hydrophilic surface: 54.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.