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MMsINC code: MMs02823634

Type: Ionized
Formula: C₁₉H₂₀NO₃S-

SMILES:

S(Cc1ccccc1)CC(NC(=O)CCc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C19H21NO3S/c21-18(12-11-15-7-3-1-4-8-15)20-17(19(22)23)14-24-13-16-9-5-2-6-10-16/h1-10,17H,11-14H2,(H,20,21)(H,22,23)/p-1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7575 kcal/mol

Physical Properties
Molecular Weight: 342.439 g/mol	logS: -4.49047	SlogP: 2.05367	Reactive groups: 0

Topological Properties
Globularity: 0.056543	Sterimol/B1: 2.70384	Sterimol/B2: 3.56856	Sterimol/B3: 4.33281
Sterimol/B4: 9.43598	Sterimol/L: 17.2247

Surface and Volume Properties
Accessible surface: 641.42	Positive charged surface: 357.28	Negative charged surface: 284.14	Volume: 335.375
Hydrophobic surface: 495.852	Hydrophilic surface: 145.568

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

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Parent related molecule:

MMs02823633
PUBCHEM-ZINC01845199