MMsINC Database Search


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MMsINC code: MMs02792381

Type: Ionized
Formula: C₁₆H₁₂NO₂S-

SMILES:

S=C=Nc1cc(ccc1)-c1cc(ccc1)CCC(=O)[O-]

InChI:

InChI=1/C16H13NO2S/c18-16(19)8-7-12-3-1-4-13(9-12)14-5-2-6-15(10-14)17-11-20/h1-6,9-10H,7-8H2,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1016 kcal/mol

Physical Properties
Molecular Weight: 282.343 g/mol	logS: -5.16809	SlogP: 2.77037	Reactive groups: 1

Topological Properties
Globularity: 0.0481745	Sterimol/B1: 2.15359	Sterimol/B2: 2.49306	Sterimol/B3: 3.94825
Sterimol/B4: 7.00414	Sterimol/L: 17.9946

Surface and Volume Properties
Accessible surface: 529.601	Positive charged surface: 243.886	Negative charged surface: 280.595	Volume: 268.5
Hydrophobic surface: 313.047	Hydrophilic surface: 216.554

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:

MMs02792380
PUBCHEM-ZINC01259453