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MMsINC code: MMs03951589

Type: Neutral
Formula: C₂₀H₂₃ClN₂O₂S

SMILES:

Clc1ccc(OCC(=O)N2CCN(CC2)Cc2ccc(SC)cc2)cc1

InChI:

InChI=1/C20H23ClN2O2S/c1-26-19-8-2-16(3-9-19)14-22-10-12-23(13-11-22)20(24)15-25-18-6-4-17(21)5-7-18/h2-9H,10-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.821 kcal/mol

Physical Properties
Molecular Weight: 390.935 g/mol	logS: -5.07216	SlogP: 4.0515	Reactive groups: 0

Topological Properties
Globularity: 0.0426752	Sterimol/B1: 2.36604	Sterimol/B2: 3.29082	Sterimol/B3: 4.96812
Sterimol/B4: 7.69369	Sterimol/L: 20.011

Surface and Volume Properties
Accessible surface: 674.184	Positive charged surface: 386.437	Negative charged surface: 287.747	Volume: 365.875
Hydrophobic surface: 579.629	Hydrophilic surface: 94.555

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs03951590
VITASM-ZINC02770162