MMsINC Database Search


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MMsINC code: MMs03394947

Type: Ionized
Formula: C₁₂H₁₀NO₂S-

SMILES:

s1ccc(CC(=O)[O-])c1-c1ccccc1N

InChI:

InChI=1/C12H11NO2S/c13-10-4-2-1-3-9(10)12-8(5-6-16-12)7-11(14)15/h1-6H,7,13H2,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8732 kcal/mol

Physical Properties
Molecular Weight: 232.283 g/mol	logS: -3.44601	SlogP: 1.28967	Reactive groups: 0

Topological Properties
Globularity: 0.163845	Sterimol/B1: 2.87558	Sterimol/B2: 3.1254	Sterimol/B3: 4.27937
Sterimol/B4: 5.61022	Sterimol/L: 11.5331

Surface and Volume Properties
Accessible surface: 411.313	Positive charged surface: 197.428	Negative charged surface: 213.885	Volume: 209.625
Hydrophobic surface: 308.861	Hydrophilic surface: 102.452

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs03394946
PUBCHEM-ZINC05813876