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MMsINC code: MMs02568190

Type: Ionized
Formula: C₁₅H₁₁NO₇S-2

SMILES:

S(=O)(=O)(N(C)c1ccccc1C(=O)[O-])c1cc(C(=O)[O-])c(O)cc1

InChI:

InChI=1/C15H13NO7S/c1-16(12-5-3-2-4-10(12)14(18)19)24(22,23)9-6-7-13(17)11(8-9)15(20)21/h2-8,17H,1H3,(H,18,19)(H,20,21)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1174 kcal/mol

Physical Properties
Molecular Weight: 349.319 g/mol	logS: -3.22005	SlogP: -1.0557	Reactive groups: 0

Topological Properties
Globularity: 0.139963	Sterimol/B1: 2.21543	Sterimol/B2: 2.49367	Sterimol/B3: 5.4978
Sterimol/B4: 6.75386	Sterimol/L: 13.8847

Surface and Volume Properties
Accessible surface: 507.055	Positive charged surface: 220.613	Negative charged surface: 286.442	Volume: 281.875
Hydrophobic surface: 264.445	Hydrophilic surface: 242.61

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 4	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:

MMs02568189
OTAVA-ZINC01926220