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CHEMDIV-ZINC07006067

 MMsINC code: MMs01071221
Type: Neutral
Formula: C17H15F2N5OS
SMILES:   s1c(nnc1-n1cccc1C(=O)Nc1cc(F)ccc1F)N1CCCC1
InChI:   InChI=1/C17H15F2N5OS/c18-11-5-6-12(19)13(10-11)20-15(25)14-4-3-9-24(14)17-22-21-16(26-17)23-7-1-2-8-23/h3-6,9-10H,1-2,7-8H2,(H,20,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.403 g/mol  logS: -5.27858  SlogP: 3.4595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214506  Sterimol/B1: 2.53781  Sterimol/B2: 2.64797  Sterimol/B3: 3.31357
  Sterimol/B4: 10.101  Sterimol/L: 16.5802 
 
 Surface and Volume Properties
  Accessible surface: 595.257  Positive charged surface: 329.426  Negative charged surface: 265.831  Volume: 317.375
  Hydrophobic surface: 488.58  Hydrophilic surface: 106.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.