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CHEMBRIDGE-ZINC00755656

 MMsINC code: MMs00643795
Type: Neutral
Formula: C20H12F2N2OS
SMILES:   s1c2c(nc1-c1cc(NC(=O)c3cc(F)c(F)cc3)ccc1)cccc2
InChI:   InChI=1/C20H12F2N2OS/c21-15-9-8-12(11-16(15)22)19(25)23-14-5-3-4-13(10-14)20-24-17-6-1-2-7-18(17)26-20/h1-11H,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.2925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.391 g/mol  logS: -7.3156  SlogP: 5.4938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0119783  Sterimol/B1: 2.79654  Sterimol/B2: 2.88468  Sterimol/B3: 3.9356
  Sterimol/B4: 7.15411  Sterimol/L: 18.6577 
 
 Surface and Volume Properties
  Accessible surface: 591.844  Positive charged surface: 278.301  Negative charged surface: 313.543  Volume: 318
  Hydrophobic surface: 532.328  Hydrophilic surface: 59.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.