MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00657834

Type: Neutral
Formula: C₂₁H₂₀ClN₃O₂S

SMILES:

Clc1c2c(sc1C(=O)Nc1ccccc1N1CCN(CC1)C(=O)C)cccc2

InChI:

InChI=1/C21H20ClN3O2S/c1-14(26)24-10-12-25(13-11-24)17-8-4-3-7-16(17)23-21(27)20-19(22)15-6-2-5-9-18(15)28-20/h2-9H,10-13H2,1H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.535 kcal/mol

Physical Properties
Molecular Weight: 413.929 g/mol	logS: -5.8927	SlogP: 4.4755	Reactive groups: 0

Topological Properties
Globularity: 0.067471	Sterimol/B1: 2.15473	Sterimol/B2: 2.28937	Sterimol/B3: 4.93482
Sterimol/B4: 10.5384	Sterimol/L: 16.7401

Surface and Volume Properties
Accessible surface: 644.362	Positive charged surface: 357.973	Negative charged surface: 280.949	Volume: 373.125
Hydrophobic surface: 573.447	Hydrophilic surface: 70.915

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.