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MMsINC code: MMs02882947

Type: Ionized
Formula: C₁₃H₈N₂O₆S₂-2

SMILES:

S(=O)([O-])(=[NH])c1cc2c(-c3c(OC2=O)cc(S(=O)([O-])=[NH])cc3)
cc1

InChI:

InChI=1/C13H8N2O6S2/c14-22(17,18)7-1-3-9-10-4-2-8(23(15,19)20)6-12(10)21-13(16)11(9)5-7/h1-6H,(H2-2,14,15,17,18,19,20)/q-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4461 kcal/mol

Physical Properties
Molecular Weight: 352.347 g/mol	logS: -5.19356	SlogP: 0.8294	Reactive groups: 0

Topological Properties
Globularity: 0.0292881	Sterimol/B1: 2.50886	Sterimol/B2: 3.14909	Sterimol/B3: 3.43621
Sterimol/B4: 6.46636	Sterimol/L: 15.9184

Surface and Volume Properties
Accessible surface: 502.353	Positive charged surface: 163.14	Negative charged surface: 328.986	Volume: 263.75
Hydrophobic surface: 228.835	Hydrophilic surface: 273.518

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

MMs02882946
PUBCHEM-ZINC02184288