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PUBCHEM-ZINC06159539

 MMsINC code: MMs03570652
Type: Neutral
Formula: C17H20N2O2S
SMILES:   S(=O)(=O)(N\N=C(/CC(C)C)\c1ccccc1)c1ccccc1
InChI:   InChI=1/C17H20N2O2S/c1-14(2)13-17(15-9-5-3-6-10-15)18-19-22(20,21)16-11-7-4-8-12-16/h3-12,14,19H,13H2,1-2H3/b18-17-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.425 g/mol  logS: -5.05101  SlogP: 3.4153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130627  Sterimol/B1: 3.74761  Sterimol/B2: 4.20135  Sterimol/B3: 4.64426
  Sterimol/B4: 7.10966  Sterimol/L: 13.1877 
 
 Surface and Volume Properties
  Accessible surface: 569.57  Positive charged surface: 314.55  Negative charged surface: 255.02  Volume: 302
  Hydrophobic surface: 459.124  Hydrophilic surface: 110.446
 
 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.