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MMsINC code: MMs02823632

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7576 kcal/mol

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

Topological Properties
Globularity: 0.056487	Sterimol/B1: 2.70349	Sterimol/B2: 3.56779	Sterimol/B3: 4.33304
Sterimol/B4: 9.44155	Sterimol/L: 17.2119

Surface and Volume Properties
Accessible surface: 645.39	Positive charged surface: 358.566	Negative charged surface: 286.824	Volume: 336
Hydrophobic surface: 500.262	Hydrophilic surface: 145.128

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:

MMs02823631
PUBCHEM-ZINC01845196