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MMsINC code: MMs02597463

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₂S

SMILES:

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

InChI:

InChI=1/C19H21ClN2O2S/c1-13(2)16-5-3-4-6-17(16)22-19(24)12-25-11-18(23)21-15-9-7-14(20)8-10-15/h3-10,13H,11-12H2,1-2H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.073 kcal/mol

Physical Properties
Molecular Weight: 376.908 g/mol	logS: -6.50048	SlogP: 4.7738	Reactive groups: 0

Topological Properties
Globularity: 0.0223122	Sterimol/B1: 2.45209	Sterimol/B2: 2.56922	Sterimol/B3: 4.73826
Sterimol/B4: 7.24795	Sterimol/L: 20.9505

Surface and Volume Properties
Accessible surface: 663.769	Positive charged surface: 373.069	Negative charged surface: 290.7	Volume: 353.125
Hydrophobic surface: 518.871	Hydrophilic surface: 144.898

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.