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ENAMINE-ZINC03305326

 MMsINC code: MMs01360735
Type: Neutral
Formula: C17H12ClFN2O2S
SMILES:   Clc1c2c(sc1C(=O)NCC(=O)Nc1ccc(F)cc1)cccc2
InChI:   InChI=1/C17H12ClFN2O2S/c18-15-12-3-1-2-4-13(12)24-16(15)17(23)20-9-14(22)21-11-7-5-10(19)6-8-11/h1-8H,9H2,(H,20,23)(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.5721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.812 g/mol  logS: -6.21006  SlogP: 4.0623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00912224  Sterimol/B1: 2.63741  Sterimol/B2: 2.83876  Sterimol/B3: 4.10417
  Sterimol/B4: 5.44191  Sterimol/L: 19.0226 
 
 Surface and Volume Properties
  Accessible surface: 590.115  Positive charged surface: 270.036  Negative charged surface: 314.544  Volume: 305.25
  Hydrophobic surface: 501.591  Hydrophilic surface: 88.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.