MMsINC Database Search


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MMsINC code: MMs02476425

Type: Ionized
Formula: C₁₃H₁₅ClNO₃S-

SMILES:

ClCC(=O)NC(C(SCc1ccccc1)C)C(=O)[O-]

InChI:

InChI=1/C13H16ClNO3S/c1-9(12(13(17)18)15-11(16)7-14)19-8-10-5-3-2-4-6-10/h2-6,9,12H,7-8H2,1H3,(H,15,16)(H,17,18)/p-1/t9-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1678 kcal/mol

Physical Properties
Molecular Weight: 300.786 g/mol	logS: -3.87167	SlogP: 1.0482	Reactive groups: 1

Topological Properties
Globularity: 0.146528	Sterimol/B1: 2.31522	Sterimol/B2: 2.62695	Sterimol/B3: 5.77113
Sterimol/B4: 7.59799	Sterimol/L: 13.967

Surface and Volume Properties
Accessible surface: 517.463	Positive charged surface: 246.472	Negative charged surface: 270.991	Volume: 269.625
Hydrophobic surface: 309.957	Hydrophilic surface: 207.506

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs02476424
NCID-ZINC05572780