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NCID-ZINC04404492

MMsINC code: MMs02385212

Type: Neutral
Formula: C28H21N5O6S4
SMILES:   s1c2c(nc1-c1ccc(NN=Nc3ccc(cc3)-c3sc4c(n3)ccc(C)c4S(O)(=O)=O)
cc1)ccc(C)c2S(O)(=O)=O
InChI:   InChI=1/C28H21N5O6S4/c1-15-3-13-21-23(25(15)42(34,35)36)40-27(29-21)17-5-9-19(10-6-17)31-33-32-20-11-7-18(8-12-20)28-30-22-14-4-16(2)26(24(22)41-28)43(37,38)39/h3-14H,1-2H3,(H,31,32)(H,34,35,36)(H,37,38,39)

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Potential Energy
Epot(MMFF94)=130.651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 651.769 g/mol  logS: -10.1376  SlogP: 6.32964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00276776  Sterimol/B1: 3.09708  Sterimol/B2: 3.26112  Sterimol/B3: 3.98842
  Sterimol/B4: 8.6931  Sterimol/L: 27.5152 
 
 Surface and Volume Properties
  Accessible surface: 915.182  Positive charged surface: 429.217  Negative charged surface: 485.965  Volume: 529.125
  Hydrophobic surface: 636.969  Hydrophilic surface: 278.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 10  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: 3  Oprea's lead like rule: 0

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Ions/Tautomers related molecules


MMs02385213
NCID-ZINC04404492