MMsINC Database Search


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MMsINC code: MMs02476427

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2544 kcal/mol

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

Topological Properties
Globularity: 0.0484491	Sterimol/B1: 2.44019	Sterimol/B2: 3.0557	Sterimol/B3: 4.05199
Sterimol/B4: 6.14736	Sterimol/L: 16.2446

Surface and Volume Properties
Accessible surface: 508.383	Positive charged surface: 243.162	Negative charged surface: 265.221	Volume: 270.875
Hydrophobic surface: 296.598	Hydrophilic surface: 211.785

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:

MMs02476426
NCID-ZINC05572781