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ENAMINE-ZINC06559583

MMsINC code: MMs01674000

Type: Neutral
Formula: C11H14FNO2S
SMILES:   S1(=O)(=O)CC(NCc2ccccc2F)CC1
InChI:   InChI=1/C11H14FNO2S/c12-11-4-2-1-3-9(11)7-13-10-5-6-16(14,15)8-10/h1-4,10,13H,5-8H2/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=26.7871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.302 g/mol  logS: -1.88214  SlogP: 1.3688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0740806  Sterimol/B1: 2.53241  Sterimol/B2: 3.10981  Sterimol/B3: 3.25137
  Sterimol/B4: 4.83379  Sterimol/L: 13.7631 
 
 Surface and Volume Properties
  Accessible surface: 443.158  Positive charged surface: 238.915  Negative charged surface: 204.243  Volume: 214.25
  Hydrophobic surface: 348.823  Hydrophilic surface: 94.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01674001
ENAMINE-ZINC06559583