MMsINC Database Search


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MMsINC code: MMs00727272

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₂S

SMILES:

Clc1cc(ccc1)CSCC(=O)Nc1ccccc1C(=O)NCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0482 kcal/mol

Physical Properties
Molecular Weight: 376.908 g/mol	logS: -5.75615	SlogP: 4.6181	Reactive groups: 0

Topological Properties
Globularity: 0.0293909	Sterimol/B1: 2.1681	Sterimol/B2: 3.37056	Sterimol/B3: 3.77027
Sterimol/B4: 9.72833	Sterimol/L: 20.7001

Surface and Volume Properties
Accessible surface: 675.022	Positive charged surface: 388.853	Negative charged surface: 286.169	Volume: 354.375
Hydrophobic surface: 551.105	Hydrophilic surface: 123.917

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.