MMsINC Database Search


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MMsINC code: MMs01406530

Type: Neutral
Formula: C₁₆H₁₆ClNOS

SMILES:

Clc1ccccc1SCC(=O)Nc1cc(ccc1)CC

InChI:

InChI=1/C16H16ClNOS/c1-2-12-6-5-7-13(10-12)18-16(19)11-20-15-9-4-3-8-14(15)17/h3-10H,2,11H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3795 kcal/mol

Physical Properties
Molecular Weight: 305.829 g/mol	logS: -6.12614	SlogP: 4.63317	Reactive groups: 0

Topological Properties
Globularity: 0.0167044	Sterimol/B1: 2.28382	Sterimol/B2: 2.63936	Sterimol/B3: 3.41841
Sterimol/B4: 6.28412	Sterimol/L: 17.8099

Surface and Volume Properties
Accessible surface: 556.998	Positive charged surface: 295.044	Negative charged surface: 261.954	Volume: 288.125
Hydrophobic surface: 463.729	Hydrophilic surface: 93.269

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.