MMsINC Database Search


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MMsINC code: MMs03379744

Type: Ionized
Formula: C₁₅H₁₀NO₂S-

SMILES:

S=C=Nc1ccccc1-c1ccc(cc1)CC(=O)[O-]

InChI:

InChI=1/C15H11NO2S/c17-15(18)9-11-5-7-12(8-6-11)13-3-1-2-4-14(13)16-10-19/h1-8H,9H2,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9485 kcal/mol

Physical Properties
Molecular Weight: 268.316 g/mol	logS: -5.28617	SlogP: 2.38027	Reactive groups: 1

Topological Properties
Globularity: 0.0996414	Sterimol/B1: 2.49553	Sterimol/B2: 3.43031	Sterimol/B3: 4.30615
Sterimol/B4: 7.91226	Sterimol/L: 13.9538

Surface and Volume Properties
Accessible surface: 495.114	Positive charged surface: 216.39	Negative charged surface: 276.284	Volume: 251.5
Hydrophobic surface: 302.462	Hydrophilic surface: 192.652

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:

MMs03379743
PUBCHEM-ZINC05766712