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ASINEX-ZINC04815883

 MMsINC code: MMs00373001
Type: Neutral
Formula: C15H15FN2O3S
SMILES:   S1CCC(NC(=O)C2CC(=O)N(C2)c2ccc(F)cc2)C1=O
InChI:   InChI=1/C15H15FN2O3S/c16-10-1-3-11(4-2-10)18-8-9(7-13(18)19)14(20)17-12-5-6-22-15(12)21/h1-4,9,12H,5-8H2,(H,17,20)/t9-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.8347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.36 g/mol  logS: -3.46557  SlogP: 1.3269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376089  Sterimol/B1: 3.26646  Sterimol/B2: 3.34335  Sterimol/B3: 4.04551
  Sterimol/B4: 5.15459  Sterimol/L: 17.563 
 
 Surface and Volume Properties
  Accessible surface: 525.057  Positive charged surface: 292.671  Negative charged surface: 232.386  Volume: 276.25
  Hydrophobic surface: 369.232  Hydrophilic surface: 155.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.