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NCID-ZINC04705997
MMsINC code: MMs02394657
Type:
Neutral
Formula:
C
2
3
H
1
7
N
3
O
8
S
2
SMILES:
S(O)(=O)(=O)c1cc(N=Nc2ccc(cc2)C(=O)Nc2ccc(S(O)(=O)=O)cc2)c(O
)c2c1cccc2
InChI:
InChI=1/C23H17N3O8S2/c27-22-19-4-2-1-3-18(19)21(36(32,33)34)13-20(22)26-25-16-7-5-14(6-8-16)23(28)24-15-9-11-17(12-10-15)35(29,30)31/h1-13,27H,(H,24,28)(H,29,30,31)(H,32,33,34)/b26-25+
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=121.641 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 527.534 g/mol
logS: -6.86374
SlogP: 3.5751
Reactive groups: 0
Topological Properties
Globularity: 0.00615936
Sterimol/B1: 2.7087
Sterimol/B2: 3.58851
Sterimol/B3: 3.67663
Sterimol/B4: 7.18011
Sterimol/L: 24.4401
Surface and Volume Properties
Accessible surface: 770.057
Positive charged surface: 338.216
Negative charged surface: 420.769
Volume: 420.125
Hydrophobic surface: 462.437
Hydrophilic surface: 307.62
Pharmacophoric Properties
Hydrogen bond donors: 8
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: 2
Oprea's lead like rule: 0
search links for this molecule:
Ions/Tautomers related molecules
MMs02394658
NCID-ZINC04705997