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MMsINC code: MMs02309297

Type: Ionized
Formula: C₁₉H₂₀NO₃S-

SMILES:

S(Cc1ccccc1)C(C(NC(=O)c1ccccc1)C(=O)[O-])(C)C

InChI:

InChI=1/C19H21NO3S/c1-19(2,24-13-14-9-5-3-6-10-14)16(18(22)23)20-17(21)15-11-7-4-8-12-15/h3-12,16H,13H2,1-2H3,(H,20,21)(H,22,23)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0797 kcal/mol

Physical Properties
Molecular Weight: 342.439 g/mol	logS: -5.2015	SlogP: 2.5133	Reactive groups: 0

Topological Properties
Globularity: 0.0588145	Sterimol/B1: 2.8867	Sterimol/B2: 3.14471	Sterimol/B3: 4.70491
Sterimol/B4: 6.03925	Sterimol/L: 19.1975

Surface and Volume Properties
Accessible surface: 598.681	Positive charged surface: 309.52	Negative charged surface: 289.161	Volume: 334.5
Hydrophobic surface: 451.301	Hydrophilic surface: 147.38

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:

MMs02309296
NCID-ZINC01673397