MMsINC Database Search


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MMsINC code: MMs02918891

Type: Neutral
Formula: C₁₈H₁₆ClNO₂S

SMILES:

Clc1c2c(sc1C(=O)NCc1ccccc1OCC)cccc2

InChI:

InChI=1/C18H16ClNO2S/c1-2-22-14-9-5-3-7-12(14)11-20-18(21)17-16(19)13-8-4-6-10-15(13)23-17/h3-10H,2,11H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6529 kcal/mol

Physical Properties
Molecular Weight: 345.85 g/mol	logS: -6.06414	SlogP: 5.1498	Reactive groups: 0

Topological Properties
Globularity: 0.114851	Sterimol/B1: 2.39042	Sterimol/B2: 4.37986	Sterimol/B3: 5.05799
Sterimol/B4: 8.43259	Sterimol/L: 16.2743

Surface and Volume Properties
Accessible surface: 594.477	Positive charged surface: 309.773	Negative charged surface: 278.918	Volume: 314.875
Hydrophobic surface: 533.203	Hydrophilic surface: 61.274

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.