MMsINC Database Search


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MMsINC code: MMs00745596

Type: Neutral
Formula: C₁₆H₁₆ClNO₂S

SMILES:

Clc1ccc(OCC(=O)NCCSc2ccccc2)cc1

InChI:

InChI=1/C16H16ClNO2S/c17-13-6-8-14(9-7-13)20-12-16(19)18-10-11-21-15-4-2-1-3-5-15/h1-9H,10-12H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3884 kcal/mol

Physical Properties
Molecular Weight: 321.828 g/mol	logS: -5.15786	SlogP: 3.6273	Reactive groups: 0

Topological Properties
Globularity: 0.00471879	Sterimol/B1: 2.37412	Sterimol/B2: 2.3773	Sterimol/B3: 3.00547
Sterimol/B4: 5.36758	Sterimol/L: 20.918

Surface and Volume Properties
Accessible surface: 590.164	Positive charged surface: 299.14	Negative charged surface: 291.024	Volume: 297.375
Hydrophobic surface: 495.729	Hydrophilic surface: 94.435

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.