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IBS-ZINC02054655

 MMsINC code: MMs01781165
Type: Neutral
Formula: C12H19NO3S
SMILES:   S(=O)(=O)(NCCCO)c1c(cc(cc1C)C)C
InChI:   InChI=1/C12H19NO3S/c1-9-7-10(2)12(11(3)8-9)17(15,16)13-5-4-6-14/h7-8,13-14H,4-6H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.5327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.354 g/mol  logS: -2.01695  SlogP: 1.27256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177336  Sterimol/B1: 2.43423  Sterimol/B2: 2.47181  Sterimol/B3: 5.57729
  Sterimol/B4: 6.33314  Sterimol/L: 13.852 
 
 Surface and Volume Properties
  Accessible surface: 475.345  Positive charged surface: 306.334  Negative charged surface: 169.012  Volume: 242.125
  Hydrophobic surface: 355.965  Hydrophilic surface: 119.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.