MMsINC Database Search


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MMsINC code: MMs01048894

Type: Neutral
Formula: C₂₂H₂₃ClN₂OS

SMILES:

Clc1ccc(cc1)CSc1c2c(n(c1)CC(=O)N1CCCCC1)cccc2

InChI:

InChI=1/C22H23ClN2OS/c23-18-10-8-17(9-11-18)16-27-21-14-25(20-7-3-2-6-19(20)21)15-22(26)24-12-4-1-5-13-24/h2-3,6-11,14H,1,4-5,12-13,15-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3679 kcal/mol

Physical Properties
Molecular Weight: 398.958 g/mol	logS: -5.91311	SlogP: 6.1323	Reactive groups: 0

Topological Properties
Globularity: 0.0699141	Sterimol/B1: 2.46469	Sterimol/B2: 3.30743	Sterimol/B3: 4.08905
Sterimol/B4: 10.1285	Sterimol/L: 19.1479

Surface and Volume Properties
Accessible surface: 682.936	Positive charged surface: 391.603	Negative charged surface: 285.49	Volume: 378.75
Hydrophobic surface: 623.039	Hydrophilic surface: 59.897

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.