MMsINC Database Search


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

MMsINC code: MMs00173607

Type: Neutral
Formula: C₂₃H₂₂ClN₃O₂S

SMILES:

Clc1cc(ccc1C(=O)Nc1ccc(N2CCN(CC2)C(=O)c2sccc2)cc1)C

InChI:

InChI=1/C23H22ClN3O2S/c1-16-4-9-19(20(24)15-16)22(28)25-17-5-7-18(8-6-17)26-10-12-27(13-11-26)23(29)21-3-2-14-30-21/h2-9,14-15H,10-13H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=210.953 kcal/mol

Physical Properties
Molecular Weight: 439.967 g/mol	logS: -6.28048	SlogP: 4.92462	Reactive groups: 0

Topological Properties
Globularity: 0.0244045	Sterimol/B1: 2.93442	Sterimol/B2: 4.21439	Sterimol/B3: 4.62042
Sterimol/B4: 5.03796	Sterimol/L: 22.4198

Surface and Volume Properties
Accessible surface: 702.374	Positive charged surface: 385.467	Negative charged surface: 316.908	Volume: 398.5
Hydrophobic surface: 627.652	Hydrophilic surface: 74.722

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.