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NCID-ZINC05723781

 MMsINC code: MMs02490594
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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Potential Energy
Epot(MMFF94)=184.131 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: 0.063479  Sterimol/B1: 2.12244  Sterimol/B2: 2.90383  Sterimol/B3: 6.97587
  Sterimol/B4: 11.4199  Sterimol/L: 23.38 
 
 Surface and Volume Properties
  Accessible surface: 867.237  Positive charged surface: 447.608  Negative charged surface: 419.629  Volume: 501.75
  Hydrophobic surface: 697.324  Hydrophilic surface: 169.913
 
 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