MMsINC Database Search


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MMsINC code: MMs01681528

Type: Neutral
Formula: C₁₆H₁₅ClN₂OS

SMILES:

Clc1ccc(cc1)C1SCC(=O)N1CCc1ncccc1

InChI:

InChI=1/C16H15ClN2OS/c17-13-6-4-12(5-7-13)16-19(15(20)11-21-16)10-8-14-3-1-2-9-18-14/h1-7,9,16H,8,10-11H2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8697 kcal/mol

Physical Properties
Molecular Weight: 318.828 g/mol	logS: -3.90491	SlogP: 3.64717	Reactive groups: 0

Topological Properties
Globularity: 0.119469	Sterimol/B1: 3.63006	Sterimol/B2: 3.98323	Sterimol/B3: 5.74933
Sterimol/B4: 6.60782	Sterimol/L: 12.92

Surface and Volume Properties
Accessible surface: 546.026	Positive charged surface: 292.805	Negative charged surface: 253.221	Volume: 290.5
Hydrophobic surface: 467.687	Hydrophilic surface: 78.339

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.