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NCID-ZINC05723781

 MMsINC code: MMs02490595
Type: Tautomer
Formula: C31H24N4O4S
SMILES:   s1c(/C(/O)=C\C(=O)C(=O)Nc2ccc(cc2)C(=O)C)c(nc1-n1nc(cc1-c1cc
ccc1)-c1ccccc1)C
InChI:   InChI=1/C31H24N4O4S/c1-19-29(27(37)18-28(38)30(39)33-24-15-13-21(14-16-24)20(2)36)40-31(32-19)35-26(23-11-7-4-8-12-23)17-25(34-35)22-9-5-3-6-10-22/h3-18,37H,1-2H3,(H,33,39)/b27-18+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=189.793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 548.623 g/mol  logS: -9.06034  SlogP: 6.28052  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.129155  Sterimol/B1: 2.35969  Sterimol/B2: 5.04148  Sterimol/B3: 5.96776
  Sterimol/B4: 11.778  Sterimol/L: 21.3242 
 
 Surface and Volume Properties
  Accessible surface: 863.065  Positive charged surface: 454.046  Negative charged surface: 409.019  Volume: 506.25
  Hydrophobic surface: 689.174  Hydrophilic surface: 173.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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:


MMs02490593
NCID-ZINC05723781