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VITASM-ZINC04775549

 MMsINC code: MMs03964913
Type: Neutral
Formula: C14H17NO2S
SMILES:   S(=O)(=O)(NC(CC)C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C14H17NO2S/c1-3-11(2)15-18(16,17)14-9-8-12-6-4-5-7-13(12)10-14/h4-11,15H,3H2,1-2H3/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.361 g/mol  logS: -3.95693  SlogP: 2.9166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107674  Sterimol/B1: 3.62126  Sterimol/B2: 3.69623  Sterimol/B3: 4.30558
  Sterimol/B4: 5.28795  Sterimol/L: 14.5829 
 
 Surface and Volume Properties
  Accessible surface: 477.303  Positive charged surface: 263.142  Negative charged surface: 206.292  Volume: 252
  Hydrophobic surface: 366.996  Hydrophilic surface: 110.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.