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MMsINC code: MMs03493734

Type: Ionized
Formula: C₉H₈NO₅S-

SMILES:

S(Oc1cc2c([nH]cc2)cc1OC)(=O)(=O)[O-]

InChI:

InChI=1/C9H9NO5S/c1-14-8-5-7-6(2-3-10-7)4-9(8)15-16(11,12)13/h2-5,10H,1H3,(H,11,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2638 kcal/mol

Physical Properties
Molecular Weight: 242.231 g/mol	logS: -1.97953	SlogP: 1.0155	Reactive groups: 0

Topological Properties
Globularity: 0.0402773	Sterimol/B1: 2.47218	Sterimol/B2: 2.82211	Sterimol/B3: 3.14406
Sterimol/B4: 6.81243	Sterimol/L: 12.2996

Surface and Volume Properties
Accessible surface: 396.981	Positive charged surface: 186.487	Negative charged surface: 205.087	Volume: 189.375
Hydrophobic surface: 219.339	Hydrophilic surface: 177.642

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs03493733
PUBCHEM-ZINC06017901