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ENAMINE-ZINC03102061

 MMsINC code: MMs01290332
Type: Neutral
Formula: C14H18N2O2S2
SMILES:   s1c(cnc1NS(=O)(=O)c1ccc(cc1)C)C(C)(C)C
InChI:   InChI=1/C14H18N2O2S2/c1-10-5-7-11(8-6-10)20(17,18)16-13-15-9-12(19-13)14(2,3)4/h5-9H,1-4H3,(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.2373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.442 g/mol  logS: -3.91071  SlogP: 3.54982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0956018  Sterimol/B1: 2.32089  Sterimol/B2: 3.42458  Sterimol/B3: 4.10065
  Sterimol/B4: 8.03215  Sterimol/L: 14.1533 
 
 Surface and Volume Properties
  Accessible surface: 532.297  Positive charged surface: 301.177  Negative charged surface: 231.121  Volume: 285.125
  Hydrophobic surface: 386.684  Hydrophilic surface: 145.613
 
 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.