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NANOSIN-ZINC00253036

 MMsINC code: MMs02191764
Type: Neutral
Formula: C16H16F3NO2S
SMILES:   S(=O)(=O)(Nc1ccccc1C(F)(F)F)c1c(cc(cc1C)C)C
InChI:   InChI=1/C16H16F3NO2S/c1-10-8-11(2)15(12(3)9-10)23(21,22)20-14-7-5-4-6-13(14)16(17,18)19/h4-9,20H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.0134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.369 g/mol  logS: -4.89813  SlogP: 4.74296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.324659  Sterimol/B1: 2.49985  Sterimol/B2: 3.86801  Sterimol/B3: 5.52084
  Sterimol/B4: 6.46966  Sterimol/L: 12.1042 
 
 Surface and Volume Properties
  Accessible surface: 493.771  Positive charged surface: 238.145  Negative charged surface: 255.626  Volume: 287.5
  Hydrophobic surface: 361.894  Hydrophilic surface: 131.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.