MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02804436

Type: Ionized
Formula: C₁₀H₉N₂O₄S-

SMILES:

S(=O)(=O)(Nc1cc2cc([nH]c2cc1)C(=O)[O-])C

InChI:

InChI=1/C10H10N2O4S/c1-17(15,16)12-7-2-3-8-6(4-7)5-9(11-8)10(13)14/h2-5,11-12H,1H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.03017 kcal/mol

Physical Properties
Molecular Weight: 253.258 g/mol	logS: -1.89553	SlogP: -0.0971	Reactive groups: 0

Topological Properties
Globularity: 0.108821	Sterimol/B1: 2.34089	Sterimol/B2: 2.62831	Sterimol/B3: 4.45059
Sterimol/B4: 5.58037	Sterimol/L: 13.547

Surface and Volume Properties
Accessible surface: 424.325	Positive charged surface: 188.551	Negative charged surface: 232.19	Volume: 206.375
Hydrophobic surface: 206.236	Hydrophilic surface: 218.089

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

search links for this molecule:

Parent related molecule:

MMs02804435
PUBCHEM-ZINC01420700