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CHEMBRIDGE-ZINC01147806

 MMsINC code: MMs00671724
Type: Tautomer
Formula: C21H15FN2O3S
SMILES:   s1cccc1C(=O)C=1C(N(C(=O)C=1O)c1nc(ccc1)C)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/h2-11,18,26H,1H3/t18-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.8641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.426 g/mol  logS: -5.15462  SlogP: 4.46902  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.20358  Sterimol/B1: 3.04838  Sterimol/B2: 4.39279  Sterimol/B3: 4.65467
  Sterimol/B4: 8.29987  Sterimol/L: 16.1846 
 
 Surface and Volume Properties
  Accessible surface: 613.759  Positive charged surface: 302.7  Negative charged surface: 311.059  Volume: 348
  Hydrophobic surface: 498.4  Hydrophilic surface: 115.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs00671723
CHEMBRIDGE-ZINC01147806