MMsINC Database Search


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MMsINC code: MMs00120968

Type: Ionized
Formula: C₁₃H₁₀NO₄S-

SMILES:

S(=O)(=O)(Nc1ccccc1C(=O)[O-])c1ccccc1

InChI:

InChI=1/C13H11NO4S/c15-13(16)11-8-4-5-9-12(11)14-19(17,18)10-6-2-1-3-7-10/h1-9,14H,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.9822 kcal/mol

Physical Properties
Molecular Weight: 276.292 g/mol	logS: -3.27657	SlogP: 0.8509	Reactive groups: 0

Topological Properties
Globularity: 0.453699	Sterimol/B1: 2.42359	Sterimol/B2: 3.51594	Sterimol/B3: 5.59573
Sterimol/B4: 6.62793	Sterimol/L: 10.3345

Surface and Volume Properties
Accessible surface: 433.137	Positive charged surface: 189.767	Negative charged surface: 243.371	Volume: 235.875
Hydrophobic surface: 293.813	Hydrophilic surface: 139.324

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00120967
ASINEX-ZINC00340332