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NCID-ZINC04404492
MMsINC code: MMs02385212
Type:
Neutral
Formula:
C
2
8
H
2
1
N
5
O
6
S
4
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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Similarity to PDB ligands
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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
search links for this molecule:
Ions/Tautomers related molecules
MMs02385213
NCID-ZINC04404492