MMsINC Database Search


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

MMsINC code: MMs02002322

Type: Neutral
Formula: C₂₀H₂₀ClN₃O₂S

SMILES:

Clc1cc(NC(=O)CSc2nccn2-c2cccc(C)c2C)c(OC)cc1

InChI:

InChI=1/C20H20ClN3O2S/c1-13-5-4-6-17(14(13)2)24-10-9-22-20(24)27-12-19(25)23-16-11-15(21)7-8-18(16)26-3/h4-11H,12H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.684 kcal/mol

Physical Properties
Molecular Weight: 401.918 g/mol	logS: -6.7456	SlogP: 4.88194	Reactive groups: 0

Topological Properties
Globularity: 0.0762055	Sterimol/B1: 2.48943	Sterimol/B2: 3.35286	Sterimol/B3: 5.7986
Sterimol/B4: 8.91619	Sterimol/L: 16.8846

Surface and Volume Properties
Accessible surface: 674.899	Positive charged surface: 409.477	Negative charged surface: 265.422	Volume: 367.25
Hydrophobic surface: 585.369	Hydrophilic surface: 89.53

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.