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ENAMINE-ZINC04207003

 MMsINC code: MMs01534634
Type: Tautomer
Formula: C11H10FNS
SMILES:   s1cccc1C(N)c1ccc(F)cc1
InChI:   InChI=1/C11H10FNS/c12-9-5-3-8(4-6-9)11(13)10-2-1-7-14-10/h1-7,11H,13H2/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.2973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.272 g/mol  logS: -2.91935  SlogP: 3.0308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.23852  Sterimol/B1: 2.89126  Sterimol/B2: 3.07096  Sterimol/B3: 4.15212
  Sterimol/B4: 4.82358  Sterimol/L: 11.5124 
 
 Surface and Volume Properties
  Accessible surface: 392.316  Positive charged surface: 188.29  Negative charged surface: 204.026  Volume: 192.125
  Hydrophobic surface: 342.219  Hydrophilic surface: 50.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs01534633
ENAMINE-ZINC04207003