MMsINC Database Search


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MMsINC code: MMs00068010

Type: Ionized
Formula: C₉H₆NO₄S₂-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.1254 kcal/mol

Physical Properties
Molecular Weight: 256.282 g/mol	logS: -3.06871	SlogP: -0.1801	Reactive groups: 0

Topological Properties
Globularity: 0.0327654	Sterimol/B1: 2.79416	Sterimol/B2: 3.07563	Sterimol/B3: 3.08275
Sterimol/B4: 5.35933	Sterimol/L: 13.5147

Surface and Volume Properties
Accessible surface: 412.273	Positive charged surface: 156.808	Negative charged surface: 255.465	Volume: 195
Hydrophobic surface: 239.827	Hydrophilic surface: 172.446

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	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:

MMs00068009
ASINEX-ZINC00065275