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PUBCHEM-ZINC00283104

 MMsINC code: MMs02650281
Type: Neutral
Formula: C14H18N2O2S
SMILES:   S(=O)(=O)(n1cc(nc1CC)C)c1cc(C)c(cc1)C
InChI:   InChI=1/C14H18N2O2S/c1-5-14-15-12(4)9-16(14)19(17,18)13-7-6-10(2)11(3)8-13/h6-9H,5H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.376 g/mol  logS: -3.38535  SlogP: 2.60773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117487  Sterimol/B1: 2.48263  Sterimol/B2: 3.15179  Sterimol/B3: 4.64544
  Sterimol/B4: 7.49291  Sterimol/L: 13.5231 
 
 Surface and Volume Properties
  Accessible surface: 503.353  Positive charged surface: 297.144  Negative charged surface: 206.208  Volume: 265.875
  Hydrophobic surface: 406.486  Hydrophilic surface: 96.867
 
 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.