MMsINC Database Search


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MMsINC code: MMs01751426

Type: Ionized
Formula: C₁₀H₆NO₂S-

SMILES:

s1cnc(C(=O)[O-])c1-c1ccccc1

InChI:

InChI=1/C10H7NO2S/c12-10(13)8-9(14-6-11-8)7-4-2-1-3-5-7/h1-6H,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1517 kcal/mol

Physical Properties
Molecular Weight: 204.229 g/mol	logS: -3.03246	SlogP: 1.1736	Reactive groups: 0

Topological Properties
Globularity: 0.100824	Sterimol/B1: 2.91047	Sterimol/B2: 3.82355	Sterimol/B3: 4.02265
Sterimol/B4: 4.53437	Sterimol/L: 11.4629

Surface and Volume Properties
Accessible surface: 373.057	Positive charged surface: 164.585	Negative charged surface: 208.472	Volume: 177.5
Hydrophobic surface: 245.853	Hydrophilic surface: 127.204

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs01751425
IBS-ZINC00542852