MMsINC Database Search


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MMsINC code: MMs00281900

Type: Ionized
Formula: C₁₄H₁₂NO₃S-

SMILES:

s1cccc1C(NC(=O)c1ccccc1C(=O)[O-])C

InChI:

InChI=1/C14H13NO3S/c1-9(12-7-4-8-19-12)15-13(16)10-5-2-3-6-11(10)14(17)18/h2-9H,1H3,(H,15,16)(H,17,18)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.091 kcal/mol

Physical Properties
Molecular Weight: 274.32 g/mol	logS: -3.66264	SlogP: 1.6981	Reactive groups: 0

Topological Properties
Globularity: 0.140353	Sterimol/B1: 2.5308	Sterimol/B2: 2.97615	Sterimol/B3: 5.09591
Sterimol/B4: 6.55082	Sterimol/L: 13.0915

Surface and Volume Properties
Accessible surface: 482.007	Positive charged surface: 231.092	Negative charged surface: 250.915	Volume: 249.5
Hydrophobic surface: 373.398	Hydrophilic surface: 108.609

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00281899
ASINEX-ZINC02953857