MMsINC Database Search


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MMsINC code: MMs00974501

Type: Neutral
Formula: C₂₁H₂₅ClN₂OS

SMILES:

Clc1cc2nc3c(CCCC3)c(SCC(=O)NC3CCCCC3)c2cc1

InChI:

InChI=1/C21H25ClN2OS/c22-14-10-11-17-19(12-14)24-18-9-5-4-8-16(18)21(17)26-13-20(25)23-15-6-2-1-3-7-15/h10-12,15H,1-9,13H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9092 kcal/mol

Physical Properties
Molecular Weight: 388.963 g/mol	logS: -6.46163	SlogP: 5.30794	Reactive groups: 0

Topological Properties
Globularity: 0.0415882	Sterimol/B1: 3.18263	Sterimol/B2: 3.52989	Sterimol/B3: 3.93718
Sterimol/B4: 9.66891	Sterimol/L: 16.9413

Surface and Volume Properties
Accessible surface: 654.77	Positive charged surface: 419.635	Negative charged surface: 230.701	Volume: 367.875
Hydrophobic surface: 576.58	Hydrophilic surface: 78.19

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.