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ENAMINE-ZINC05061909

MMsINC code: MMs01580734

Type: Neutral
Formula: C15H14FNO3S
SMILES:   s1cccc1C(NC(=O)COC(=O)c1ccc(F)cc1)C
InChI:   InChI=1/C15H14FNO3S/c1-10(13-3-2-8-21-13)17-14(18)9-20-15(19)11-4-6-12(16)7-5-11/h2-8,10H,9H2,1H3,(H,17,18)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=48.6635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.345 g/mol  logS: -4.13594  SlogP: 3.0169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377189  Sterimol/B1: 2.2689  Sterimol/B2: 2.50009  Sterimol/B3: 4.92071
  Sterimol/B4: 5.43448  Sterimol/L: 17.9688 
 
 Surface and Volume Properties
  Accessible surface: 549.251  Positive charged surface: 281.543  Negative charged surface: 267.709  Volume: 274
  Hydrophobic surface: 449.332  Hydrophilic surface: 99.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules: no related molecules available.