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OTAVA-ZINC05376856

 MMsINC code: MMs02596073
Type: Ionized
Formula: C18H10F3N2O3S-
SMILES:   S\1\C(=C\c2ccc(cc2)C(=O)[O-])\C(=O)N/C/1=N/c1cc(ccc1)C(F)(F)
F
InChI:   InChI=1/C18H11F3N2O3S/c19-18(20,21)12-2-1-3-13(9-12)22-17-23-15(24)14(27-17)8-10-4-6-11(7-5-10)16(25)26/h1-9H,(H,25,26)(H,22,23,24)/p-1/b14-8-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.8914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.349 g/mol  logS: -6.29569  SlogP: 3.272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155557  Sterimol/B1: 2.48973  Sterimol/B2: 4.6765  Sterimol/B3: 6.20365
  Sterimol/B4: 7.35935  Sterimol/L: 14.103 
 
 Surface and Volume Properties
  Accessible surface: 599.203  Positive charged surface: 243.168  Negative charged surface: 356.036  Volume: 314.375
  Hydrophobic surface: 293.595  Hydrophilic surface: 305.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02596072
OTAVA-ZINC05376856