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MMsINC code: MMs02236888

Type: Ionized
Formula: C₁₉H₂₀NO₃S₂-

SMILES:

S(Cc1ccccc1)C(NC(=O)C)(C(=O)[O-])CSCc1ccccc1

InChI:

InChI=1/C19H21NO3S2/c1-15(21)20-19(18(22)23,25-13-17-10-6-3-7-11-17)14-24-12-16-8-4-2-5-9-16/h2-11H,12-14H2,1H3,(H,20,21)(H,22,23)/p-1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7853 kcal/mol

Physical Properties
Molecular Weight: 374.505 g/mol	logS: -5.60228	SlogP: 2.9683	Reactive groups: 0

Topological Properties
Globularity: 0.0573856	Sterimol/B1: 2.32427	Sterimol/B2: 3.6371	Sterimol/B3: 4.34893
Sterimol/B4: 7.81083	Sterimol/L: 19.8324

Surface and Volume Properties
Accessible surface: 651.743	Positive charged surface: 334.386	Negative charged surface: 317.357	Volume: 355.5
Hydrophobic surface: 508.882	Hydrophilic surface: 142.861

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02236887
NCID-ZINC01579033