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ENAMINE-ZINC06580518

 MMsINC code: MMs01676714
Type: Neutral
Formula: C18H13FN2O2S2
SMILES:   s1c2cc(F)ccc2nc1NC(=O)c1oc2c(cccc2)c1CSC
InChI:   InChI=1/C18H13FN2O2S2/c1-24-9-12-11-4-2-3-5-14(11)23-16(12)17(22)21-18-20-13-7-6-10(19)8-15(13)25-18/h2-8H,9H2,1H3,(H,20,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.7389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.444 g/mol  logS: -7.50039  SlogP: 5.5633  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0103554  Sterimol/B1: 2.11142  Sterimol/B2: 2.67206  Sterimol/B3: 3.18124
  Sterimol/B4: 9.76714  Sterimol/L: 18.0794 
 
 Surface and Volume Properties
  Accessible surface: 594.189  Positive charged surface: 313.894  Negative charged surface: 276.034  Volume: 318.375
  Hydrophobic surface: 480.825  Hydrophilic surface: 113.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.