MMsINC Database Search


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MMsINC code: MMs01048993

Type: Neutral
Formula: C₂₃H₂₅ClN₂OS

SMILES:

Clc1ccccc1CSc1c2c(n(c1)CC(=O)N1CCC(CC1)C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.163 kcal/mol

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

Topological Properties
Globularity: 0.0569038	Sterimol/B1: 3.0624	Sterimol/B2: 3.58709	Sterimol/B3: 4.55119
Sterimol/B4: 8.24058	Sterimol/L: 20.1244

Surface and Volume Properties
Accessible surface: 698.217	Positive charged surface: 410.483	Negative charged surface: 281.425	Volume: 398.125
Hydrophobic surface: 616.29	Hydrophilic surface: 81.927

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.