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MMsINC code: MMs02849483

Type: Neutral
Formula: C₁₁H₁₁NO₆S₂

SMILES:

S(O)(=O)(=O)c1cc2c(cc1)c(CS(O)(=O)=O)c(N)cc2

InChI:

InChI=1/C11H11NO6S2/c12-11-4-1-7-5-8(20(16,17)18)2-3-9(7)10(11)6-19(13,14)15/h1-5H,6,12H2,(H,13,14,15)(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8705 kcal/mol

Physical Properties
Molecular Weight: 317.342 g/mol	logS: -3.02782	SlogP: 0.1915	Reactive groups: 0

Topological Properties
Globularity: 0.057678	Sterimol/B1: 2.65268	Sterimol/B2: 2.92215	Sterimol/B3: 3.15985
Sterimol/B4: 7.04701	Sterimol/L: 12.9919

Surface and Volume Properties
Accessible surface: 465.616	Positive charged surface: 209.708	Negative charged surface: 246.509	Volume: 238.625
Hydrophobic surface: 192.113	Hydrophilic surface: 273.503

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 6	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

MMs02849484
PUBCHEM-ZINC02011447