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MMsINC code: MMs01505228

Type: Neutral
Formula: C₁₆H₁₆ClNOS

SMILES:

Clc1cc(C)c(NC(=O)c2sc3CCCCc3c2)cc1

InChI:

InChI=1/C16H16ClNOS/c1-10-8-12(17)6-7-13(10)18-16(19)15-9-11-4-2-3-5-14(11)20-15/h6-9H,2-5H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5586 kcal/mol

Physical Properties
Molecular Weight: 305.829 g/mol	logS: -5.14511	SlogP: 4.84096	Reactive groups: 0

Topological Properties
Globularity: 0.023451	Sterimol/B1: 2.05126	Sterimol/B2: 2.54467	Sterimol/B3: 3.47298
Sterimol/B4: 6.54229	Sterimol/L: 17.272

Surface and Volume Properties
Accessible surface: 531.471	Positive charged surface: 295.344	Negative charged surface: 236.126	Volume: 279
Hydrophobic surface: 499.726	Hydrophilic surface: 31.745

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.