MMsINC Database Search


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MMsINC code: MMs01018771

Type: Neutral
Formula: C₂₂H₂₁ClN₂O₂S

SMILES:

Clc1ccccc1CNC(=O)c1sc(N2CCOCC2)c(c1)-c1ccccc1

InChI:

InChI=1/C22H21ClN2O2S/c23-19-9-5-4-8-17(19)15-24-21(26)20-14-18(16-6-2-1-3-7-16)22(28-20)25-10-12-27-13-11-25/h1-9,14H,10-13,15H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.502 kcal/mol

Physical Properties
Molecular Weight: 412.941 g/mol	logS: -6.7964	SlogP: 5.1015	Reactive groups: 0

Topological Properties
Globularity: 0.0563085	Sterimol/B1: 2.67924	Sterimol/B2: 3.24179	Sterimol/B3: 4.90468
Sterimol/B4: 8.60022	Sterimol/L: 17.8755

Surface and Volume Properties
Accessible surface: 662.067	Positive charged surface: 385.393	Negative charged surface: 276.674	Volume: 380.25
Hydrophobic surface: 592.6	Hydrophilic surface: 69.467

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.