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PUBCHEM-ZINC00264340

 MMsINC code: MMs02647876
Type: Neutral
Formula: C16H18N2O2S
SMILES:   S(=O)(=O)(N(\N=C\c1ccc(cc1)C)C)c1ccc(cc1)C
InChI:   InChI=1/C16H18N2O2S/c1-13-4-8-15(9-5-13)12-17-18(3)21(19,20)16-10-6-14(2)7-11-16/h4-12H,1-3H3/b17-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.398 g/mol  logS: -4.07185  SlogP: 2.95804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0733175  Sterimol/B1: 3.13951  Sterimol/B2: 3.39767  Sterimol/B3: 4.59559
  Sterimol/B4: 7.19453  Sterimol/L: 16.0586 
 
 Surface and Volume Properties
  Accessible surface: 559.317  Positive charged surface: 322.998  Negative charged surface: 236.319  Volume: 291.375
  Hydrophobic surface: 484.913  Hydrophilic surface: 74.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.