MMsINC Database Search


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MMsINC code: MMs01048901

Type: Neutral
Formula: C₂₂H₂₃ClN₂OS

SMILES:

Clc1cc(ccc1)CSc1c2c(n(c1)CC(=O)N1CCCCC1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7716 kcal/mol

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

Topological Properties
Globularity: 0.0735576	Sterimol/B1: 2.46179	Sterimol/B2: 4.15479	Sterimol/B3: 4.29329
Sterimol/B4: 10.1117	Sterimol/L: 17.9712

Surface and Volume Properties
Accessible surface: 683.827	Positive charged surface: 391.096	Negative charged surface: 286.887	Volume: 384.25
Hydrophobic surface: 623.93	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.