MMsINC Database Search


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MMsINC code: MMs00962178

Type: Neutral
Formula: C₂₄H₂₃ClN₂OS

SMILES:

Clc1cc2nc3c(CCCC3)c(SCC(=O)N3CCCc4c3cccc4)c2cc1

InChI:

InChI=1/C24H23ClN2OS/c25-17-11-12-19-21(14-17)26-20-9-3-2-8-18(20)24(19)29-15-23(28)27-13-5-7-16-6-1-4-10-22(16)27/h1,4,6,10-12,14H,2-3,5,7-9,13,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.686 kcal/mol

Physical Properties
Molecular Weight: 422.98 g/mol	logS: -7.094	SlogP: 5.83841	Reactive groups: 0

Topological Properties
Globularity: 0.108512	Sterimol/B1: 3.32244	Sterimol/B2: 5.03158	Sterimol/B3: 5.82952
Sterimol/B4: 8.29717	Sterimol/L: 16.6782

Surface and Volume Properties
Accessible surface: 678.92	Positive charged surface: 397.81	Negative charged surface: 276.457	Volume: 392.375
Hydrophobic surface: 616.608	Hydrophilic surface: 62.312

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.