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VITASM-ZINC04775551

 MMsINC code: MMs03964914
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-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.8691 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: 0.205635  Sterimol/B1: 2.53851  Sterimol/B2: 3.98166  Sterimol/B3: 4.67214
  Sterimol/B4: 6.74116  Sterimol/L: 13.23 
 
 Surface and Volume Properties
  Accessible surface: 465.045  Positive charged surface: 260.06  Negative charged surface: 197.797  Volume: 251.625
  Hydrophobic surface: 352.396  Hydrophilic surface: 112.649
 
 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.