MMsINC Database Search


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MMsINC code: MMs01528881

Type: Ionized
Formula: C₁₄H₁₂NO₄S-

SMILES:

S(=O)(=O)(N(C)c1ccccc1)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C14H13NO4S/c1-15(11-7-3-2-4-8-11)20(18,19)13-10-6-5-9-12(13)14(16)17/h2-10H,1H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9928 kcal/mol

Physical Properties
Molecular Weight: 290.319 g/mol	logS: -3.35215	SlogP: 0.8752	Reactive groups: 0

Topological Properties
Globularity: 0.0832216	Sterimol/B1: 2.00308	Sterimol/B2: 4.28211	Sterimol/B3: 5.01497
Sterimol/B4: 5.53451	Sterimol/L: 14.1431

Surface and Volume Properties
Accessible surface: 475.4	Positive charged surface: 230.344	Negative charged surface: 245.056	Volume: 254.625
Hydrophobic surface: 359.399	Hydrophilic surface: 116.001

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01528880
ENAMINE-ZINC03887720