MMsINC Database Search


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MMsINC code: MMs00768435

Type: Neutral
Formula: C₂₀H₁₉ClN₂OS

SMILES:

Clc1ccccc1Cn1cc(c2c1cccc2)C(=S)N1CCOCC1

InChI:

InChI=1/C20H19ClN2OS/c21-18-7-3-1-5-15(18)13-23-14-17(16-6-2-4-8-19(16)23)20(25)22-9-11-24-12-10-22/h1-8,14H,9-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.623 kcal/mol

Physical Properties
Molecular Weight: 370.904 g/mol	logS: -5.8745	SlogP: 4.6171	Reactive groups: 0

Topological Properties
Globularity: 0.183241	Sterimol/B1: 2.88027	Sterimol/B2: 4.44694	Sterimol/B3: 6.21512
Sterimol/B4: 6.98702	Sterimol/L: 14.2165

Surface and Volume Properties
Accessible surface: 584.979	Positive charged surface: 329.375	Negative charged surface: 253.088	Volume: 347.25
Hydrophobic surface: 494.517	Hydrophilic surface: 90.462

Pharmacophoric Properties
Hydrogen bond donors: 0	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.