MMsINC Database Search


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MMsINC code: MMs01048997

Type: Neutral
Formula: C₂₃H₂₅ClN₂OS

SMILES:

Clc1cc(ccc1)CSc1c2c(n(c1)CC(=O)N1CCC(CC1)C)cccc2

InChI:

InChI=1/C23H25ClN2OS/c1-17-9-11-25(12-10-17)23(27)15-26-14-22(20-7-2-3-8-21(20)26)28-16-18-5-4-6-19(24)13-18/h2-8,13-14,17H,9-12,15-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1759 kcal/mol

Physical Properties
Molecular Weight: 412.985 g/mol	logS: -6.42833	SlogP: 6.3783	Reactive groups: 0

Topological Properties
Globularity: 0.0570762	Sterimol/B1: 3.44416	Sterimol/B2: 3.62446	Sterimol/B3: 4.83688
Sterimol/B4: 8.25803	Sterimol/L: 20.1241

Surface and Volume Properties
Accessible surface: 705.461	Positive charged surface: 409.477	Negative charged surface: 289.675	Volume: 402.25
Hydrophobic surface: 620.587	Hydrophilic surface: 84.874

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.