MMsINC Database Search


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MMsINC code: MMs02847647

Type: Ionized
Formula: C₁₅H₁₀NO₂S-

SMILES:

s1c2cc(ccc2nc1-c1ccccc1)CC(=O)[O-]

InChI:

InChI=1/C15H11NO2S/c17-14(18)9-10-6-7-12-13(8-10)19-15(16-12)11-4-2-1-3-5-11/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)=52.7985 kcal/mol

Physical Properties
Molecular Weight: 268.316 g/mol	logS: -5.04697	SlogP: 2.25567	Reactive groups: 0

Topological Properties
Globularity: 0.0206182	Sterimol/B1: 2.64083	Sterimol/B2: 3.24373	Sterimol/B3: 3.6515
Sterimol/B4: 4.39176	Sterimol/L: 15.8404

Surface and Volume Properties
Accessible surface: 481.952	Positive charged surface: 229.662	Negative charged surface: 252.289	Volume: 244.25
Hydrophobic surface: 368.937	Hydrophilic surface: 113.015

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02847646
PUBCHEM-ZINC02008345