MMsINC Database Search


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MMsINC code: MMs00121060

Type: Neutral
Formula: C₁₇H₁₉ClN₂OS

SMILES:

Clc1cc(ccc1OC(C)C)CNC(=S)Nc1ccccc1

InChI:

InChI=1/C17H19ClN2OS/c1-12(2)21-16-9-8-13(10-15(16)18)11-19-17(22)20-14-6-4-3-5-7-14/h3-10,12H,11H2,1-2H3,(H2,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5718 kcal/mol

Physical Properties
Molecular Weight: 334.871 g/mol	logS: -5.85182	SlogP: 4.8802	Reactive groups: 0

Topological Properties
Globularity: 0.0511326	Sterimol/B1: 3.82547	Sterimol/B2: 3.91536	Sterimol/B3: 4.09378
Sterimol/B4: 5.41546	Sterimol/L: 19.3057

Surface and Volume Properties
Accessible surface: 607.957	Positive charged surface: 333.76	Negative charged surface: 274.197	Volume: 317.625
Hydrophobic surface: 471.367	Hydrophilic surface: 136.59

Pharmacophoric Properties
Hydrogen bond donors: 2	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.