MMsINC Database Search


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MMsINC code: MMs00905716

Type: Neutral
Formula: C₁₇H₁₆Cl₃NOS

SMILES:

Clc1ccccc1CSCCC(=O)NCc1cc(Cl)c(Cl)cc1

InChI:

InChI=1/C17H16Cl3NOS/c18-14-4-2-1-3-13(14)11-23-8-7-17(22)21-10-12-5-6-15(19)16(20)9-12/h1-6,9H,7-8,10-11H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1571 kcal/mol

Physical Properties
Molecular Weight: 388.746 g/mol	logS: -6.37558	SlogP: 6.1193	Reactive groups: 0

Topological Properties
Globularity: 0.0411254	Sterimol/B1: 2.49422	Sterimol/B2: 3.33759	Sterimol/B3: 4.70451
Sterimol/B4: 5.9225	Sterimol/L: 20.8724

Surface and Volume Properties
Accessible surface: 647.023	Positive charged surface: 297.099	Negative charged surface: 349.923	Volume: 335.25
Hydrophobic surface: 565.545	Hydrophilic surface: 81.478

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.