MMsINC Database Search


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MMsINC code: MMs01403434

Type: Neutral
Formula: C₁₆H₁₈ClNO₂S

SMILES:

Clc1ccc(OCCCC(=O)NCc2sccc2)cc1C

InChI:

InChI=1/C16H18ClNO2S/c1-12-10-13(6-7-15(12)17)20-8-2-5-16(19)18-11-14-4-3-9-21-14/h3-4,6-7,9-10H,2,5,8,11H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6015 kcal/mol

Physical Properties
Molecular Weight: 323.844 g/mol	logS: -4.16085	SlogP: 4.45172	Reactive groups: 0

Topological Properties
Globularity: 0.0180115	Sterimol/B1: 2.90289	Sterimol/B2: 3.30359	Sterimol/B3: 3.9069
Sterimol/B4: 5.44705	Sterimol/L: 20.0812

Surface and Volume Properties
Accessible surface: 605.069	Positive charged surface: 325.618	Negative charged surface: 279.451	Volume: 303.375
Hydrophobic surface: 545.746	Hydrophilic surface: 59.323

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.