MMsINC Database Search


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MMsINC code: MMs02160739

Type: Ionized
Formula: C₁₇H₁₄ClO₃S-

SMILES:

Clc1ccccc1C(SCC(=O)[O-])CC(=O)c1ccccc1

InChI:

InChI=1/C17H15ClO3S/c18-14-9-5-4-8-13(14)16(22-11-17(20)21)10-15(19)12-6-2-1-3-7-12/h1-9,16H,10-11H2,(H,20,21)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0522 kcal/mol

Physical Properties
Molecular Weight: 333.815 g/mol	logS: -5.32207	SlogP: 3.2327	Reactive groups: 0

Topological Properties
Globularity: 0.199256	Sterimol/B1: 3.79213	Sterimol/B2: 4.90524	Sterimol/B3: 4.98759
Sterimol/B4: 7.47816	Sterimol/L: 14.6497

Surface and Volume Properties
Accessible surface: 554.999	Positive charged surface: 235.533	Negative charged surface: 319.466	Volume: 302.125
Hydrophobic surface: 420.286	Hydrophilic surface: 134.713

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

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:

MMs02160738
MAYBRIDGE-ZINC03126291