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IBS-ZINC00952174

 MMsINC code: MMs01758950
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/h3-13,22,30H,1-2H3/b23-21+/t22-/m0/s1

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Potential Energy
Epot(MMFF94)=112.599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.512 g/mol  logS: -7.79259  SlogP: 5.47422  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0677311  Sterimol/B1: 3.2142  Sterimol/B2: 4.48  Sterimol/B3: 4.66487
  Sterimol/B4: 7.7826  Sterimol/L: 20.9806 
 
 Surface and Volume Properties
  Accessible surface: 716.364  Positive charged surface: 410.294  Negative charged surface: 306.07  Volume: 419.25
  Hydrophobic surface: 600.194  Hydrophilic surface: 116.17
 
 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