MMsINC Database Search


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MMsINC code: MMs02868874

Type: Ionized
Formula: C₁₆H₁₂NO₆S₂-

SMILES:

S(=O)(=O)(Nc1c2c(cccc2)c(S(=O)(=O)[O-])cc1O)c1ccccc1

InChI:

InChI=1/C16H13NO6S2/c18-14-10-15(25(21,22)23)12-8-4-5-9-13(12)16(14)17-24(19,20)11-6-2-1-3-7-11/h1-10,17-18H,(H,21,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7803 kcal/mol

Physical Properties
Molecular Weight: 378.405 g/mol	logS: -4.68424	SlogP: 2.2503	Reactive groups: 0

Topological Properties
Globularity: 0.251236	Sterimol/B1: 2.87317	Sterimol/B2: 4.31353	Sterimol/B3: 5.94802
Sterimol/B4: 6.28918	Sterimol/L: 13.4164

Surface and Volume Properties
Accessible surface: 523.617	Positive charged surface: 200.812	Negative charged surface: 316.7	Volume: 301.875
Hydrophobic surface: 317.141	Hydrophilic surface: 206.476

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 3	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:

MMs02868873
PUBCHEM-ZINC02068904