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MMsINC code: MMs02604306

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₄S

SMILES:

Clc1ccc(NC(=O)CSCC(=O)Nc2ccccc2C(OCC)=O)cc1

InChI:

InChI=1/C19H19ClN2O4S/c1-2-26-19(25)15-5-3-4-6-16(15)22-18(24)12-27-11-17(23)21-14-9-7-13(20)8-10-14/h3-10H,2,11-12H2,1H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.937 kcal/mol

Physical Properties
Molecular Weight: 406.89 g/mol	logS: -6.01851	SlogP: 3.8271	Reactive groups: 0

Topological Properties
Globularity: 0.0243143	Sterimol/B1: 2.56476	Sterimol/B2: 3.16025	Sterimol/B3: 4.02507
Sterimol/B4: 8.92639	Sterimol/L: 22.6815

Surface and Volume Properties
Accessible surface: 705.438	Positive charged surface: 400.775	Negative charged surface: 304.663	Volume: 362.5
Hydrophobic surface: 544.954	Hydrophilic surface: 160.484

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.