MMsINC Database Search


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MMsINC code: MMs00246451

Type: Ionized
Formula: C₁₄H₁₀NO₂S-

SMILES:

s1c2cc(n(c2cc1)Cc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C14H11NO2S/c16-14(17)12-8-13-11(6-7-18-13)15(12)9-10-4-2-1-3-5-10/h1-8H,9H2,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8173 kcal/mol

Physical Properties
Molecular Weight: 256.305 g/mol	logS: -3.34201	SlogP: 2.381	Reactive groups: 0

Topological Properties
Globularity: 0.141788	Sterimol/B1: 2.66526	Sterimol/B2: 4.20015	Sterimol/B3: 4.39411
Sterimol/B4: 6.40833	Sterimol/L: 12.1686

Surface and Volume Properties
Accessible surface: 440.338	Positive charged surface: 188.587	Negative charged surface: 251.751	Volume: 232
Hydrophobic surface: 354.494	Hydrophilic surface: 85.844

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs00246450
ASINEX-ZINC01361231