MMsINC Database Search


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MMsINC code: MMs00021314

Type: Neutral
Formula: C₁₇H₁₃NO₈S₂

SMILES:

S(O)(=O)(=O)c1cc(\N=C\c2ccccc2O)c2c(c1)cc(S(O)(=O)=O)cc2O

InChI:

InChI=1/C17H13NO8S2/c19-15-4-2-1-3-10(15)9-18-14-7-12(27(21,22)23)5-11-6-13(28(24,25)26)8-16(20)17(11)14/h1-9,19-20H,(H,21,22,23)(H,24,25,26)/b18-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9338 kcal/mol

Physical Properties
Molecular Weight: 423.422 g/mol	logS: -4.56374	SlogP: 1.3636	Reactive groups: 0

Topological Properties
Globularity: 0.0511611	Sterimol/B1: 2.27624	Sterimol/B2: 4.41556	Sterimol/B3: 5.27275
Sterimol/B4: 7.48996	Sterimol/L: 16.3033

Surface and Volume Properties
Accessible surface: 602.169	Positive charged surface: 280.464	Negative charged surface: 312.567	Volume: 327.625
Hydrophobic surface: 297.417	Hydrophilic surface: 304.752

Pharmacophoric Properties
Hydrogen bond donors: 8	Hydrogen bond acceptors: 9	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00021315
ALFAAESAR-ZINC01569576