MMsINC Database Search


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

MMsINC code: MMs01509827

Type: Neutral
Formula: C₂₀H₂₄ClN₃OS

SMILES:

Clc1cc(NC(=O)c2sc3CCCCc3c2)c(N2CCN(CC2)C)cc1

InChI:

InChI=1/C20H24ClN3OS/c1-23-8-10-24(11-9-23)17-7-6-15(21)13-16(17)22-20(25)19-12-14-4-2-3-5-18(14)26-19/h6-7,12-13H,2-5,8-11H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.088 kcal/mol

Physical Properties
Molecular Weight: 389.951 g/mol	logS: -4.95878	SlogP: 4.28434	Reactive groups: 0

Topological Properties
Globularity: 0.0537393	Sterimol/B1: 1.969	Sterimol/B2: 3.47403	Sterimol/B3: 3.83983
Sterimol/B4: 11.9689	Sterimol/L: 15.4182

Surface and Volume Properties
Accessible surface: 642.084	Positive charged surface: 441.458	Negative charged surface: 200.625	Volume: 367.375
Hydrophobic surface: 595.654	Hydrophilic surface: 46.43

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

MMs01509828
ENAMINE-ZINC03562793