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PUBCHEM-ZINC05887236

 MMsINC code: MMs03429618
Type: Neutral
Formula: C21H16FN2O3S+
SMILES:   s1cccc1C(=O)C=1C(\[N+](=C\2/NC(=CC=C/2)C)\C(=O)C=1O)c1ccc(F)
cc1
InChI:   InChI=1/C21H15FN2O3S/c1-12-4-2-6-16(23-12)24-18(13-7-9-14(22)10-8-13)17(20(26)21(24)27)19(25)15-5-3-11-28-15/h2-11,18H,1H3,(H,25,26)/p+1/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=56.4208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.434 g/mol  logS: -5.65533  SlogP: 3.7332  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.19742  Sterimol/B1: 3.073  Sterimol/B2: 4.50406  Sterimol/B3: 4.54908
  Sterimol/B4: 8.28086  Sterimol/L: 16.1572 
 
 Surface and Volume Properties
  Accessible surface: 609.149  Positive charged surface: 304.667  Negative charged surface: 304.482  Volume: 347.5
  Hydrophobic surface: 484.455  Hydrophilic surface: 124.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs03429619
PUBCHEM-ZINC05887236