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SIAL-ZINC05399178

 MMsINC code: MMs03931805
Type: Tautomer
Formula: C29H21FN4O3S
SMILES:   s1c(C(=O)\C=C(\O)/C(=O)Nc2ccc(F)cc2)c(nc1-n1nc(cc1-c1ccccc1)
-c1ccccc1)C
InChI:   InChI=1/C29H21FN4O3S/c1-18-27(25(35)17-26(36)28(37)32-22-14-12-21(30)13-15-22)38-29(31-18)34-24(20-10-6-3-7-11-20)16-23(33-34)19-8-4-2-5-9-19/h2-17,36H,1H3,(H,32,37)/b26-17+

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Potential Energy
Epot(MMFF94)=187.58 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 524.576 g/mol  logS: -9.04305  SlogP: 6.37362  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0660548  Sterimol/B1: 2.33313  Sterimol/B2: 4.67225  Sterimol/B3: 7.89633
  Sterimol/B4: 8.2059  Sterimol/L: 22.4367 
 
 Surface and Volume Properties
  Accessible surface: 817.394  Positive charged surface: 398.117  Negative charged surface: 419.276  Volume: 475.375
  Hydrophobic surface: 677.753  Hydrophilic surface: 139.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Parent related molecule:


MMs03931801
SIAL-ZINC05399178