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NCID-ZINC01629311

 MMsINC code: MMs02274883
Type: Tautomer
Formula: C30H24N4O3S
SMILES:   s1c(/C(/O)=C\C(=O)C(=O)Nc2ccccc2C)c(nc1-n1nc(cc1-c1ccccc1)-c
1ccccc1)C
InChI:   InChI=1/C30H24N4O3S/c1-19-11-9-10-16-23(19)32-29(37)27(36)18-26(35)28-20(2)31-30(38-28)34-25(22-14-7-4-8-15-22)17-24(33-34)21-12-5-3-6-13-21/h3-18,35H,1-2H3,(H,32,37)/b26-18+

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Potential Energy
Epot(MMFF94)=180.972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 520.613 g/mol  logS: -8.90854  SlogP: 6.38634  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.168211  Sterimol/B1: 2.32731  Sterimol/B2: 5.9451  Sterimol/B3: 7.6565
  Sterimol/B4: 9.42207  Sterimol/L: 20.1224 
 
 Surface and Volume Properties
  Accessible surface: 822.056  Positive charged surface: 435.077  Negative charged surface: 386.979  Volume: 486.25
  Hydrophobic surface: 701.3  Hydrophilic surface: 120.756
 
 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:


MMs02274881
NCID-ZINC01629311