MMsINC Database Search


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MMsINC code: MMs00259134

Type: Neutral
Formula: C₇H₅NO₃S₂

SMILES:

s1c2c(nc1S(O)(=O)=O)cccc2

InChI:

InChI=1/C7H5NO3S2/c9-13(10,11)7-8-5-3-1-2-4-6(5)12-7/h1-4H,(H,9,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7876 kcal/mol

Physical Properties
Molecular Weight: 215.253 g/mol	logS: -2.7218	SlogP: 0.9773	Reactive groups: 0

Topological Properties
Globularity: 0.0232543	Sterimol/B1: 2.42092	Sterimol/B2: 3.15111	Sterimol/B3: 3.38652
Sterimol/B4: 4.73613	Sterimol/L: 11.8588

Surface and Volume Properties
Accessible surface: 364.285	Positive charged surface: 142.238	Negative charged surface: 222.047	Volume: 160.25
Hydrophobic surface: 209.235	Hydrophilic surface: 155.05

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00259135
ASINEX-ZINC01845473