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OAKWOOD-ZINC02536585

 MMsINC code: MMs02545157
Type: Neutral
Formula: C11H8FN3S
SMILES:   S=C=Nc1cn(nc1)Cc1ccc(F)cc1
InChI:   InChI=1/C11H8FN3S/c12-10-3-1-9(2-4-10)6-15-7-11(5-14-15)13-8-16/h1-5,7H,6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.4447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.27 g/mol  logS: -2.9614  SlogP: 3.0712  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.14094  Sterimol/B1: 2.77067  Sterimol/B2: 3.29061  Sterimol/B3: 4.39339
  Sterimol/B4: 4.72919  Sterimol/L: 14.4088 
 
 Surface and Volume Properties
  Accessible surface: 436.288  Positive charged surface: 219.252  Negative charged surface: 217.036  Volume: 207.875
  Hydrophobic surface: 282.823  Hydrophilic surface: 153.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.