MMsINC Database Search


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

MMsINC code: MMs01521676

Type: Neutral
Formula: C₁₈H₁₉Cl₃N₂O₃S

SMILES:

Clc1cc(Cl)ccc1CNC(=O)c1cc(S(=O)(=O)N(CC)CC)c(Cl)cc1

InChI:

InChI=1/C18H19Cl3N2O3S/c1-3-23(4-2)27(25,26)17-9-12(6-8-15(17)20)18(24)22-11-13-5-7-14(19)10-16(13)21/h5-10H,3-4,11H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7349 kcal/mol

Physical Properties
Molecular Weight: 449.786 g/mol	logS: -6.06976	SlogP: 4.8737	Reactive groups: 0

Topological Properties
Globularity: 0.0655575	Sterimol/B1: 2.71324	Sterimol/B2: 3.15185	Sterimol/B3: 5.92663
Sterimol/B4: 6.24942	Sterimol/L: 18.9743

Surface and Volume Properties
Accessible surface: 650.968	Positive charged surface: 291.194	Negative charged surface: 359.773	Volume: 374.25
Hydrophobic surface: 518.024	Hydrophilic surface: 132.944

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.