MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01026330

Type: Ionized
Formula: C₁₄H₁₄NO₃S-

SMILES:

s1c(ccc1C(=O)[O-])CNc1cc(ccc1OC)C

InChI:

InChI=1/C14H15NO3S/c1-9-3-5-12(18-2)11(7-9)15-8-10-4-6-13(19-10)14(16)17/h3-7,15H,8H2,1-2H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8783 kcal/mol

Physical Properties
Molecular Weight: 276.336 g/mol	logS: -3.66298	SlogP: 2.30712	Reactive groups: 0

Topological Properties
Globularity: 0.0288308	Sterimol/B1: 2.16803	Sterimol/B2: 2.76445	Sterimol/B3: 3.262
Sterimol/B4: 8.65074	Sterimol/L: 15.6607

Surface and Volume Properties
Accessible surface: 516.307	Positive charged surface: 294.903	Negative charged surface: 221.403	Volume: 258.625
Hydrophobic surface: 410.448	Hydrophilic surface: 105.859

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:

MMs01026329
CHEMDIV-ZINC06797836