MMsINC Database Search


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

MMsINC code: MMs01468968

Type: Neutral
Formula: C₂₂H₂₀ClN₃O₅S

SMILES:

Clc1ncccc1NC(=O)COC(=O)c1cc(S(=O)(=O)N(C)c2ccc(cc2)C)ccc1

InChI:

InChI=1/C22H20ClN3O5S/c1-15-8-10-17(11-9-15)26(2)32(29,30)18-6-3-5-16(13-18)22(28)31-14-20(27)25-19-7-4-12-24-21(19)23/h3-13H,14H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.404 kcal/mol

Physical Properties
Molecular Weight: 473.937 g/mol	logS: -5.76179	SlogP: 3.66402	Reactive groups: 0

Topological Properties
Globularity: 0.0353921	Sterimol/B1: 1.969	Sterimol/B2: 3.2578	Sterimol/B3: 4.36938
Sterimol/B4: 10.1399	Sterimol/L: 19.8665

Surface and Volume Properties
Accessible surface: 745.107	Positive charged surface: 412.558	Negative charged surface: 332.549	Volume: 412.75
Hydrophobic surface: 597.755	Hydrophilic surface: 147.352

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.