MMsINC Database Search


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MMsINC code: MMs00379616

Type: Neutral
Formula: C₁₉H₁₇ClN₂OS

SMILES:

Clc1ccccc1NC(=O)CSc1nc2c(cc1CC)cccc2

InChI:

InChI=1/C19H17ClN2OS/c1-2-13-11-14-7-3-5-9-16(14)22-19(13)24-12-18(23)21-17-10-6-4-8-15(17)20/h3-11H,2,12H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2405 kcal/mol

Physical Properties
Molecular Weight: 356.877 g/mol	logS: -6.71249	SlogP: 5.18137	Reactive groups: 0

Topological Properties
Globularity: 0.0248215	Sterimol/B1: 2.39499	Sterimol/B2: 2.56189	Sterimol/B3: 3.92813
Sterimol/B4: 9.26415	Sterimol/L: 17.9516

Surface and Volume Properties
Accessible surface: 616.233	Positive charged surface: 326.885	Negative charged surface: 283.38	Volume: 333.75
Hydrophobic surface: 518.91	Hydrophilic surface: 97.323

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.