MMsINC Database Search


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MMsINC code: MMs02308913

Type: Ionized
Formula: C₁₃H₁₀NO₄S-

SMILES:

S(=O)(=O)([O-])c1ccc(NC(=O)c2ccccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4987 kcal/mol

Physical Properties
Molecular Weight: 276.292 g/mol	logS: -3.47646	SlogP: 1.843	Reactive groups: 0

Topological Properties
Globularity: 0.0237698	Sterimol/B1: 2.8545	Sterimol/B2: 3.19116	Sterimol/B3: 3.32192
Sterimol/B4: 4.15694	Sterimol/L: 15.7171

Surface and Volume Properties
Accessible surface: 472.63	Positive charged surface: 194.491	Negative charged surface: 278.139	Volume: 237.75
Hydrophobic surface: 320.628	Hydrophilic surface: 152.002

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 3	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:

MMs02308912
NCID-ZINC01672832