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IBS-ZINC00952174

 MMsINC code: MMs01758949
Type: Tautomer
Formula: C26H19FN2O4S
SMILES:   s1c2cc(ccc2nc1N1C(C(C(=O)c2ccc(OC)cc2)=C(O)C1=O)c1ccc(F)cc1)
C
InChI:   InChI=1/C26H19FN2O4S/c1-14-3-12-19-20(13-14)34-26(28-19)29-22(15-4-8-17(27)9-5-15)21(24(31)25(29)32)23(30)16-6-10-18(33-2)11-7-16/h3-13,22,31H,1-2H3/t22-/m0/s1

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Potential Energy
Epot(MMFF94)=104.98 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.512 g/mol  logS: -7.79259  SlogP: 5.63082  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.167784  Sterimol/B1: 4.13377  Sterimol/B2: 5.44354  Sterimol/B3: 5.75739
  Sterimol/B4: 8.02793  Sterimol/L: 18.0295 
 
 Surface and Volume Properties
  Accessible surface: 721.77  Positive charged surface: 401.613  Negative charged surface: 320.157  Volume: 421.625
  Hydrophobic surface: 592.369  Hydrophilic surface: 129.401
 
 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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs01758948
IBS-ZINC00952174