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PUBCHEM-ZINC06636095

 MMsINC code: MMs03832362
Type: Neutral
Formula: C12H16N2O3S
SMILES:   S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)NCC=C
InChI:   InChI=1/C12H16N2O3S/c1-4-9-13-12(15)10-5-7-11(8-6-10)18(16,17)14(2)3/h4-8H,1,9H2,2-3H3,(H,13,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.3694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.337 g/mol  logS: -1.9408  SlogP: 0.8527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602253  Sterimol/B1: 2.04716  Sterimol/B2: 3.14855  Sterimol/B3: 4.42014
  Sterimol/B4: 6.29205  Sterimol/L: 15.6206 
 
 Surface and Volume Properties
  Accessible surface: 503.097  Positive charged surface: 315.475  Negative charged surface: 187.621  Volume: 249.625
  Hydrophobic surface: 343.169  Hydrophilic surface: 159.928
 
 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.