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MMsINC code: MMs02092657

Type: Ionized
Formula: C₈H₅NO₄S-2

SMILES:

S(CC(=O)[O-])c1ncccc1C(=O)[O-]

InChI:

InChI=1/C8H7NO4S/c10-6(11)4-14-7-5(8(12)13)2-1-3-9-7/h1-3H,4H2,(H,10,11)(H,12,13)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5752 kcal/mol

Physical Properties
Molecular Weight: 211.197 g/mol	logS: -1.94554	SlogP: -1.7129	Reactive groups: 0

Topological Properties
Globularity: 0.0520192	Sterimol/B1: 2.91691	Sterimol/B2: 3.02449	Sterimol/B3: 3.15849
Sterimol/B4: 6.02841	Sterimol/L: 11.3433

Surface and Volume Properties
Accessible surface: 380.342	Positive charged surface: 159.194	Negative charged surface: 221.149	Volume: 170.75
Hydrophobic surface: 163.654	Hydrophilic surface: 216.688

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02092656
KEYORGANICS-ZINC00156729