MMsINC Database Search


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MMsINC code: MMs02684445

Type: Neutral
Formula: C₁₆H₁₆ClNOS

SMILES:

Clc1cc(ccc1)CSCC(=O)Nc1ccccc1C

InChI:

InChI=1/C16H16ClNOS/c1-12-5-2-3-8-15(12)18-16(19)11-20-10-13-6-4-7-14(17)9-13/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)=77.1212 kcal/mol

Physical Properties
Molecular Weight: 305.829 g/mol	logS: -5.24151	SlogP: 4.78672	Reactive groups: 0

Topological Properties
Globularity: 0.0405583	Sterimol/B1: 1.969	Sterimol/B2: 3.83206	Sterimol/B3: 3.86465
Sterimol/B4: 6.82356	Sterimol/L: 17.3863

Surface and Volume Properties
Accessible surface: 565.554	Positive charged surface: 297.465	Negative charged surface: 268.089	Volume: 288
Hydrophobic surface: 499.308	Hydrophilic surface: 66.246

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.