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OTAVA-ZINC00465110

 MMsINC code: MMs02555206
Type: Neutral
Formula: C10H12FNO2S
SMILES:   S(=O)(=O)(N1CCCC1)c1cc(F)ccc1
InChI:   InChI=1/C10H12FNO2S/c11-9-4-3-5-10(8-9)15(13,14)12-6-1-2-7-12/h3-5,8H,1-2,6-7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.2703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.275 g/mol  logS: -2.1458  SlogP: 1.6102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182817  Sterimol/B1: 2.4782  Sterimol/B2: 2.83146  Sterimol/B3: 4.85418
  Sterimol/B4: 5.07148  Sterimol/L: 11.6555 
 
 Surface and Volume Properties
  Accessible surface: 403.245  Positive charged surface: 231.039  Negative charged surface: 172.207  Volume: 199.375
  Hydrophobic surface: 345.441  Hydrophilic surface: 57.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.