MMsINC Database Search


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

MMsINC code: MMs01414212

Type: Neutral
Formula: C₁₈H₁₉Cl₂N₃O₅S

SMILES:

Clc1ccc(cc1S(=O)(=O)N(CC)CC)C(OCC(=O)Nc1ncc(Cl)cc1)=O

InChI:

InChI=1/C18H19Cl2N3O5S/c1-3-23(4-2)29(26,27)15-9-12(5-7-14(15)20)18(25)28-11-17(24)22-16-8-6-13(19)10-21-16/h5-10H,3-4,11H2,1-2H3,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7546 kcal/mol

Physical Properties
Molecular Weight: 460.338 g/mol	logS: -4.85272	SlogP: 3.2144	Reactive groups: 0

Topological Properties
Globularity: 0.0318207	Sterimol/B1: 2.48247	Sterimol/B2: 2.74431	Sterimol/B3: 5.37221
Sterimol/B4: 6.21917	Sterimol/L: 21.396

Surface and Volume Properties
Accessible surface: 688.165	Positive charged surface: 368.594	Negative charged surface: 319.572	Volume: 380
Hydrophobic surface: 496.008	Hydrophilic surface: 192.157

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.