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COMGENEX-ZINC04706548

 MMsINC code: MMs01153154
Type: Neutral
Formula: C15H11ClFN3S
SMILES:   Clc1ccccc1NN1C(=CNC1=S)c1ccc(F)cc1
InChI:   InChI=1/C15H11ClFN3S/c16-12-3-1-2-4-13(12)19-20-14(9-18-15(20)21)10-5-7-11(17)8-6-10/h1-9,19H,(H,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.791 g/mol  logS: -5.52026  SlogP: 3.9947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140312  Sterimol/B1: 2.43239  Sterimol/B2: 4.96497  Sterimol/B3: 5.64595
  Sterimol/B4: 6.00414  Sterimol/L: 12.8422 
 
 Surface and Volume Properties
  Accessible surface: 507.192  Positive charged surface: 203.41  Negative charged surface: 303.782  Volume: 277.625
  Hydrophobic surface: 400.115  Hydrophilic surface: 107.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.