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ENAMINE-ZINC03455489

 MMsINC code: MMs01453689
Type: Neutral
Formula: C17H15ClFN5OS
SMILES:   Clc1cc(ccc1)-c1nnc(SCC(=O)NCc2ccc(F)cc2)n1N
InChI:   InChI=1/C17H15ClFN5OS/c18-13-3-1-2-12(8-13)16-22-23-17(24(16)20)26-10-15(25)21-9-11-4-6-14(19)7-5-11/h1-8H,9-10,20H2,(H,21,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.858 g/mol  logS: -7.24185  SlogP: 3.1263  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022979  Sterimol/B1: 2.46814  Sterimol/B2: 3.5238  Sterimol/B3: 3.8556
  Sterimol/B4: 6.18161  Sterimol/L: 21.0457 
 
 Surface and Volume Properties
  Accessible surface: 647.715  Positive charged surface: 321.558  Negative charged surface: 326.157  Volume: 335.875
  Hydrophobic surface: 472.646  Hydrophilic surface: 175.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.