MMsINC Database Search


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MMsINC code: MMs01998241

Type: Ionized
Formula: C₁₃H₁₀N₂O₇S₂-2

SMILES:

S(=O)(=O)(Nc1ccc(S(=O)([O-])=[NH])cc1)c1cc(C(=O)[O-])c(O)cc1

InChI:

InChI=1/C13H12N2O7S2/c14-23(19,20)9-3-1-8(2-4-9)15-24(21,22)10-5-6-12(16)11(7-10)13(17)18/h1-7,15H,(H4,14,16,17,18,19,20)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.9891 kcal/mol

Physical Properties
Molecular Weight: 370.362 g/mol	logS: -3.16562	SlogP: -0.4719	Reactive groups: 0

Topological Properties
Globularity: 0.12406	Sterimol/B1: 2.34966	Sterimol/B2: 4.90794	Sterimol/B3: 4.93959
Sterimol/B4: 5.11	Sterimol/L: 14.8117

Surface and Volume Properties
Accessible surface: 521.065	Positive charged surface: 196.338	Negative charged surface: 324.727	Volume: 281
Hydrophobic surface: 219.302	Hydrophilic surface: 301.763

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 5	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:

MMs01998240
IFLAB-ZINC02710650