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MMsINC code: MMs03232365

Type: Ionized
Formula: C₂₁H₂₂ClO₃S-

SMILES:

Clc1ccc(cc1)CSC(CC(=O)c1ccc(cc1)C(C)(C)C)C(=O)[O-]

InChI:

InChI=1/C21H23ClO3S/c1-21(2,3)16-8-6-15(7-9-16)18(23)12-19(20(24)25)26-13-14-4-10-17(22)11-5-14/h4-11,19H,12-13H2,1-3H3,(H,24,25)/p-1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6762 kcal/mol

Physical Properties
Molecular Weight: 389.923 g/mol	logS: -7.34165	SlogP: 4.5286	Reactive groups: 0

Topological Properties
Globularity: 0.0595336	Sterimol/B1: 3.01335	Sterimol/B2: 3.9519	Sterimol/B3: 4.7514
Sterimol/B4: 7.79554	Sterimol/L: 18.8583

Surface and Volume Properties
Accessible surface: 669.713	Positive charged surface: 336.668	Negative charged surface: 333.045	Volume: 371.625
Hydrophobic surface: 496.829	Hydrophilic surface: 172.884

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:

MMs03232364
PUBCHEM-ZINC05284297