MMsINC Database Search


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MMsINC code: MMs02521714

Type: Ionized
Formula: C₁₃H₁₀NO₃S-

SMILES:

s1cccc1C(=O)Nc1ccc(cc1)CC(=O)[O-]

InChI:

InChI=1/C13H11NO3S/c15-12(16)8-9-3-5-10(6-4-9)14-13(17)11-2-1-7-18-11/h1-7H,8H2,(H,14,17)(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8846 kcal/mol

Physical Properties
Molecular Weight: 260.293 g/mol	logS: -3.45286	SlogP: 1.29277	Reactive groups: 0

Topological Properties
Globularity: 0.0185104	Sterimol/B1: 2.79283	Sterimol/B2: 3.36239	Sterimol/B3: 3.51684
Sterimol/B4: 3.88938	Sterimol/L: 15.6542

Surface and Volume Properties
Accessible surface: 469.857	Positive charged surface: 202.639	Negative charged surface: 267.218	Volume: 234
Hydrophobic surface: 342.751	Hydrophilic surface: 127.106

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02521713
NIH-ZINC00461857