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IFLAB-ZINC02927690

 MMsINC code: MMs02003720
Type: Neutral
Formula: C15H11ClFN3O2S
SMILES:   Clc1cc(NC(=O)CN2C=Nc3sc(cc3C2=O)C)ccc1F
InChI:   InChI=1/C15H11ClFN3O2S/c1-8-4-10-14(23-8)18-7-20(15(10)22)6-13(21)19-9-2-3-12(17)11(16)5-9/h2-5,7H,6H2,1H3,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.0639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.789 g/mol  logS: -5.28584  SlogP: 3.60332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475492  Sterimol/B1: 3.24245  Sterimol/B2: 3.48133  Sterimol/B3: 4.01327
  Sterimol/B4: 5.75025  Sterimol/L: 18.313 
 
 Surface and Volume Properties
  Accessible surface: 555.624  Positive charged surface: 261.877  Negative charged surface: 293.747  Volume: 287
  Hydrophobic surface: 441.33  Hydrophilic surface: 114.294
 
 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.