MMsINC Database Search


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MMsINC code: MMs02117921

Type: Ionized
Formula: C₁₄H₉N₂O₂S-

SMILES:

s1cc(cc1)/C(=C\Nc1ccc(cc1)C(=O)[O-])/C#N

InChI:

InChI=1/C14H10N2O2S/c15-7-12(11-5-6-19-9-11)8-16-13-3-1-10(2-4-13)14(17)18/h1-6,8-9,16H,(H,17,18)/p-1/b12-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1661 kcal/mol

Physical Properties
Molecular Weight: 269.304 g/mol	logS: -3.49237	SlogP: 2.08818	Reactive groups: 0

Topological Properties
Globularity: 0.0274974	Sterimol/B1: 2.60358	Sterimol/B2: 3.06356	Sterimol/B3: 3.65151
Sterimol/B4: 6.75569	Sterimol/L: 15.3453

Surface and Volume Properties
Accessible surface: 485.246	Positive charged surface: 186.53	Negative charged surface: 298.716	Volume: 246.5
Hydrophobic surface: 319.286	Hydrophilic surface: 165.96

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:

MMs02117920
KEYORGANICS-ZINC04038768