MMsINC Database Search


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MMsINC code: MMs02525869

Type: Neutral
Formula: C₁₄H₉NO₇S₂

SMILES:

S1c2cc(NS(=O)(=O)c3cc(C(O)=O)c(O)cc3)ccc2OC1=O

InChI:

InChI=1/C14H9NO7S2/c16-10-3-2-8(6-9(10)13(17)18)24(20,21)15-7-1-4-11-12(5-7)23-14(19)22-11/h1-6,15-16H,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9655 kcal/mol

Physical Properties
Molecular Weight: 367.358 g/mol	logS: -4.04256	SlogP: 2.4957	Reactive groups: 0

Topological Properties
Globularity: 0.217005	Sterimol/B1: 2.81133	Sterimol/B2: 4.54918	Sterimol/B3: 5.84272
Sterimol/B4: 6.12259	Sterimol/L: 13.4137

Surface and Volume Properties
Accessible surface: 522.759	Positive charged surface: 245.585	Negative charged surface: 277.175	Volume: 281.25
Hydrophobic surface: 188.498	Hydrophilic surface: 334.261

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02525870
NIH-ZINC03653682