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NCID-ZINC01629311

 MMsINC code: MMs02274884
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/h3-18,36H,1-2H3,(H,32,37)/b27-18-

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Potential Energy
Epot(MMFF94)=182.598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 520.613 g/mol  logS: -8.90854  SlogP: 6.54294  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0159285  Sterimol/B1: 2.26301  Sterimol/B2: 4.60288  Sterimol/B3: 5.1885
  Sterimol/B4: 7.57224  Sterimol/L: 24.0806 
 
 Surface and Volume Properties
  Accessible surface: 829.702  Positive charged surface: 456.97  Negative charged surface: 372.732  Volume: 485.25
  Hydrophobic surface: 705.979  Hydrophilic surface: 123.723
 
 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