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MMsINC code: MMs03434177

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₄S

SMILES:

Clc1c(cc(OCC(=O)NC(=S)Nc2cc(ccc2C)C(O)=O)cc1C)C

InChI:

InChI=1/C19H19ClN2O4S/c1-10-4-5-13(18(24)25)8-15(10)21-19(27)22-16(23)9-26-14-6-11(2)17(20)12(3)7-14/h4-8H,9H2,1-3H3,(H,24,25)(H2,21,22,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.97 kcal/mol

Physical Properties
Molecular Weight: 406.89 g/mol	logS: -6.08028	SlogP: 3.85546	Reactive groups: 0

Topological Properties
Globularity: 0.023867	Sterimol/B1: 2.20152	Sterimol/B2: 2.44031	Sterimol/B3: 4.21637
Sterimol/B4: 7.91452	Sterimol/L: 19.8452

Surface and Volume Properties
Accessible surface: 665.845	Positive charged surface: 363.837	Negative charged surface: 302.008	Volume: 358.625
Hydrophobic surface: 457.133	Hydrophilic surface: 208.712

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs03434178
PUBCHEM-ZINC05897266