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NCID-ZINC05579402

 MMsINC code: MMs02477594
Type: Neutral
Formula: C27H24N8O4S
SMILES:   S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(NC2=NN=C(\C=C\c3c4c(ccc3O)cc
cc4)C(=O)N2N)cc1
InChI:   InChI=1/C27H24N8O4S/c1-16-15-17(2)30-26(29-16)34-40(38,39)20-10-8-19(9-11-20)31-27-33-32-23(25(37)35(27)28)13-12-22-21-6-4-3-5-18(21)7-14-24(22)36/h3-15,36H,28H2,1-2H3,(H,31,33)(H,29,30,34)/b13-12+

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Potential Energy
Epot(MMFF94)=128.986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 556.607 g/mol  logS: -8.15995  SlogP: 3.30624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285109  Sterimol/B1: 4.14718  Sterimol/B2: 4.24221  Sterimol/B3: 4.4374
  Sterimol/B4: 7.88061  Sterimol/L: 23.5758 
 
 Surface and Volume Properties
  Accessible surface: 843.293  Positive charged surface: 462.68  Negative charged surface: 368.9  Volume: 489.875
  Hydrophobic surface: 554.643  Hydrophilic surface: 288.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 9  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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Ions/Tautomers related molecules: no related molecules available.