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CHEMBRIDGE-ZINC04819723

 MMsINC code: MMs00791738
Type: Neutral
Formula: C18H16FN3O3S
SMILES:   S1\C(\NC(=O)C1Cc1ccc(F)cc1)=N\N=C\c1cc(OC)c(O)cc1
InChI:   InChI=1/C18H16FN3O3S/c1-25-15-8-12(4-7-14(15)23)10-20-22-18-21-17(24)16(26-18)9-11-2-5-13(19)6-3-11/h2-8,10,16,23H,9H2,1H3,(H,21,22,24)/b20-10+/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.9916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.408 g/mol  logS: -5.26179  SlogP: 2.70407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0115616  Sterimol/B1: 2.3095  Sterimol/B2: 2.80413  Sterimol/B3: 3.15965
  Sterimol/B4: 7.12786  Sterimol/L: 19.951 
 
 Surface and Volume Properties
  Accessible surface: 630.713  Positive charged surface: 370.721  Negative charged surface: 259.991  Volume: 329.375
  Hydrophobic surface: 430.21  Hydrophilic surface: 200.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.