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ACROSORGANICS-ZINC04261846
MMsINC code: MMs00016926
Type:
Neutral
Formula:
C
2
0
H
1
4
N
2
O
1
0
S
3
SMILES:
S(O)(=O)(=O)c1c2c(cc(S(O)(=O)=O)c1)ccc(O)c2N=Nc1c2c(cccc2)c(
S(O)(=O)=O)cc1
InChI:
InChI=1/C20H14N2O10S3/c23-16-7-5-11-9-12(33(24,25)26)10-18(35(30,31)32)19(11)20(16)22-21-15-6-8-17(34(27,28)29)14-4-2-1-3-13(14)15/h1-10,23H,(H,24,25,26)(H,27,28,29)(H,30,31,32)/b22-21+
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=127.371 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 538.534 g/mol
logS: -6.8217
SlogP: 2.157
Reactive groups: 0
Topological Properties
Globularity: 0.0128154
Sterimol/B1: 2.75306
Sterimol/B2: 3.06927
Sterimol/B3: 3.69322
Sterimol/B4: 8.45083
Sterimol/L: 18.1033
Surface and Volume Properties
Accessible surface: 652.586
Positive charged surface: 265.107
Negative charged surface: 369.672
Volume: 392.5
Hydrophobic surface: 309.586
Hydrophilic surface: 343
Pharmacophoric Properties
Hydrogen bond donors: 10
Hydrogen bond acceptors: 12
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
MMs00016927
ACROSORGANICS-ZINC04261846