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MMsINC code: MMs02823631

Type: Neutral
Formula: C₁₉H₂₁NO₃S

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)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0807 kcal/mol

Physical Properties
Molecular Weight: 343.447 g/mol	logS: -4.23002	SlogP: 3.38837	Reactive groups: 0

Topological Properties
Globularity: 0.0518332	Sterimol/B1: 3.03474	Sterimol/B2: 3.2463	Sterimol/B3: 3.9382
Sterimol/B4: 9.83808	Sterimol/L: 16.9951

Surface and Volume Properties
Accessible surface: 650.894	Positive charged surface: 380.785	Negative charged surface: 270.109	Volume: 335.25
Hydrophobic surface: 501.944	Hydrophilic surface: 148.95

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02823632
PUBCHEM-ZINC01845196