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CHEMBLOCK-ZINC04624190

 MMsINC code: MMs00564301
Type: Neutral
Formula: C18H12ClFN4OS
SMILES:   Clc1cc(NC(=O)Cn2c3c(nc2-c2scnc2)cccc3)ccc1F
InChI:   InChI=1/C18H12ClFN4OS/c19-12-7-11(5-6-13(12)20)22-17(25)9-24-15-4-2-1-3-14(15)23-18(24)16-8-21-10-26-16/h1-8,10H,9H2,(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.9286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.838 g/mol  logS: -6.24838  SlogP: 4.8574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119145  Sterimol/B1: 2.91572  Sterimol/B2: 3.61679  Sterimol/B3: 4.32395
  Sterimol/B4: 10.0333  Sterimol/L: 15.3863 
 
 Surface and Volume Properties
  Accessible surface: 594.465  Positive charged surface: 311.65  Negative charged surface: 282.815  Volume: 325.25
  Hydrophobic surface: 494.413  Hydrophilic surface: 100.052
 
 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.