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MMsINC code: MMs02849484

Type: Ionized
Formula: C₁₁H₉NO₆S₂-2

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)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4548 kcal/mol

Physical Properties
Molecular Weight: 315.326 g/mol	logS: -3.17086	SlogP: 0.6377	Reactive groups: 0

Topological Properties
Globularity: 0.0490044	Sterimol/B1: 2.57005	Sterimol/B2: 2.98671	Sterimol/B3: 3.53456
Sterimol/B4: 7.17483	Sterimol/L: 12.7894

Surface and Volume Properties
Accessible surface: 451.218	Positive charged surface: 157.011	Negative charged surface: 284.756	Volume: 231.75
Hydrophobic surface: 197.965	Hydrophilic surface: 253.253

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 6	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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Parent related molecule:

MMs02849483
PUBCHEM-ZINC02011447