MMsINC Database Search


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MMsINC code: MMs00068009

Type: Neutral
Formula: C₉H₇NO₄S₂

SMILES:

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

InChI:

InChI=1/C9H7NO4S2/c11-8(12)5-16(13,14)9-10-6-3-1-2-4-7(6)15-9/h1-4H,5H2,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.8007 kcal/mol

Physical Properties
Molecular Weight: 257.29 g/mol	logS: -2.80826	SlogP: 1.1546	Reactive groups: 0

Topological Properties
Globularity: 0.0579811	Sterimol/B1: 2.88329	Sterimol/B2: 2.99722	Sterimol/B3: 3.87945
Sterimol/B4: 4.87237	Sterimol/L: 14.2102

Surface and Volume Properties
Accessible surface: 424.791	Positive charged surface: 191.953	Negative charged surface: 232.839	Volume: 197.25
Hydrophobic surface: 243.77	Hydrophilic surface: 181.021

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs00068010
ASINEX-ZINC00065275