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PUBCHEM-ZINC01853832

 MMsINC code: MMs02827301
Type: Neutral
Formula: C17H16FNOS
SMILES:   S(CCNC)C=1c2c(Oc3c(C=1)cc(F)cc3)cccc2
InChI:   InChI=1/C17H16FNOS/c1-19-8-9-21-17-11-12-10-13(18)6-7-15(12)20-16-5-3-2-4-14(16)17/h2-7,10-11,19H,8-9H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.385 g/mol  logS: -4.88872  SlogP: 4.3821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495264  Sterimol/B1: 3.07223  Sterimol/B2: 3.16374  Sterimol/B3: 5.9646
  Sterimol/B4: 6.08316  Sterimol/L: 14.4815 
 
 Surface and Volume Properties
  Accessible surface: 543.227  Positive charged surface: 337.964  Negative charged surface: 205.263  Volume: 283
  Hydrophobic surface: 490.692  Hydrophilic surface: 52.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs02827302
PUBCHEM-ZINC01853832