MMsINC Database Search


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MMsINC code: MMs00271566

Type: Ionized
Formula: C₁₄H₁₀NO₃S-

SMILES:

S(CC(=O)c1ccccc1)c1ncccc1C(=O)[O-]

InChI:

InChI=1/C14H11NO3S/c16-12(10-5-2-1-3-6-10)9-19-13-11(14(17)18)7-4-8-15-13/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)=53.1706 kcal/mol

Physical Properties
Molecular Weight: 272.304 g/mol	logS: -3.7885	SlogP: 1.4201	Reactive groups: 0

Topological Properties
Globularity: 0.00915412	Sterimol/B1: 2.79179	Sterimol/B2: 2.94816	Sterimol/B3: 3.69016
Sterimol/B4: 5.26169	Sterimol/L: 15.1216

Surface and Volume Properties
Accessible surface: 492.829	Positive charged surface: 241.414	Negative charged surface: 251.415	Volume: 244.25
Hydrophobic surface: 335.069	Hydrophilic surface: 157.76

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:

MMs00271565
ASINEX-ZINC02451124