MMsINC Database Search


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MMsINC code: MMs02110207

Type: Ionized
Formula: C₁₄H₉N₂O₂S-

SMILES:

s1cccc1/C(=C\Nc1ccc(cc1)C(=O)[O-])/C#N

InChI:

InChI=1/C14H10N2O2S/c15-8-11(13-2-1-7-19-13)9-16-12-5-3-10(4-6-12)14(17)18/h1-7,9,16H,(H,17,18)/p-1/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.51 kcal/mol

Physical Properties
Molecular Weight: 269.304 g/mol	logS: -3.64529	SlogP: 2.08818	Reactive groups: 0

Topological Properties
Globularity: 0.0178222	Sterimol/B1: 2.51677	Sterimol/B2: 3.26743	Sterimol/B3: 3.88065
Sterimol/B4: 6.2386	Sterimol/L: 16.2295

Surface and Volume Properties
Accessible surface: 496.067	Positive charged surface: 192.455	Negative charged surface: 303.612	Volume: 247.75
Hydrophobic surface: 327.49	Hydrophilic surface: 168.577

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02110204
KEYORGANICS-ZINC02508361