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CHEMDIV-ZINC06895945

 MMsINC code: MMs01058154
Type: Neutral
Formula: C14H14FNO2S
SMILES:   s1c(CNc2ccc(F)cc2C)c(cc1C(O)=O)C
InChI:   InChI=1/C14H14FNO2S/c1-8-5-10(15)3-4-11(8)16-7-13-9(2)6-12(19-13)14(17)18/h3-6,16H,7H2,1-2H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.0758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.335 g/mol  logS: -3.49415  SlogP: 4.08074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115471  Sterimol/B1: 2.34899  Sterimol/B2: 3.06274  Sterimol/B3: 4.73551
  Sterimol/B4: 6.46538  Sterimol/L: 15.5813 
 
 Surface and Volume Properties
  Accessible surface: 502.6  Positive charged surface: 255.546  Negative charged surface: 247.054  Volume: 253.875
  Hydrophobic surface: 394.436  Hydrophilic surface: 108.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01058155
CHEMDIV-ZINC06895945