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MMsINC code: MMs00618519

Type: Neutral
Formula: C₁₆H₁₆ClNOS

SMILES:

Clc1ccc(SCCC(=O)Nc2ccc(cc2)C)cc1

InChI:

InChI=1/C16H16ClNOS/c1-12-2-6-14(7-3-12)18-16(19)10-11-20-15-8-4-13(17)5-9-15/h2-9H,10-11H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4469 kcal/mol

Physical Properties
Molecular Weight: 305.829 g/mol	logS: -5.49284	SlogP: 4.76932	Reactive groups: 0

Topological Properties
Globularity: 0.0140325	Sterimol/B1: 2.57619	Sterimol/B2: 2.7817	Sterimol/B3: 3.22905
Sterimol/B4: 5.43825	Sterimol/L: 18.5618

Surface and Volume Properties
Accessible surface: 569.913	Positive charged surface: 290.074	Negative charged surface: 279.84	Volume: 289.5
Hydrophobic surface: 492.979	Hydrophilic surface: 76.934

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.