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MMsINC code: MMs02886428

Type: Ionized
Formula: C₁₁H₅NO₆S₃-2

SMILES:

S(=O)(=O)([O-])c1cc(N=C=S)cc2c1cccc2S(=O)(=O)[O-]

InChI:

InChI=1/C11H7NO6S3/c13-20(14,15)10-3-1-2-8-9(10)4-7(12-6-19)5-11(8)21(16,17)18/h1-5H,(H,13,14,15)(H,16,17,18)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1627 kcal/mol

Physical Properties
Molecular Weight: 343.36 g/mol	logS: -4.68953	SlogP: 1.3823	Reactive groups: 1

Topological Properties
Globularity: 0.0385649	Sterimol/B1: 2.95629	Sterimol/B2: 3.05073	Sterimol/B3: 3.1855
Sterimol/B4: 7.41663	Sterimol/L: 13.4883

Surface and Volume Properties
Accessible surface: 473.843	Positive charged surface: 101.698	Negative charged surface: 362.077	Volume: 244.25
Hydrophobic surface: 149.629	Hydrophilic surface: 324.214

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 6	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:

MMs02886427
PUBCHEM-ZINC02384905