MMsINC Database Search


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

MMsINC code: MMs02556941

Type: Neutral
Formula: C₁₈H₁₄Cl₂N₄O₄S

SMILES:

Clc1ccc(Cl)cc1OCC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1

InChI:

InChI=1/C18H14Cl2N4O4S/c19-12-2-7-15(20)16(10-12)28-11-17(25)23-13-3-5-14(6-4-13)29(26,27)24-18-21-8-1-9-22-18/h1-10H,11H2,(H,23,25)(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5748 kcal/mol

Physical Properties
Molecular Weight: 453.306 g/mol	logS: -6.06671	SlogP: 3.6017	Reactive groups: 0

Topological Properties
Globularity: 0.0272969	Sterimol/B1: 2.90229	Sterimol/B2: 3.01549	Sterimol/B3: 4.06905
Sterimol/B4: 7.77651	Sterimol/L: 19.9962

Surface and Volume Properties
Accessible surface: 673.737	Positive charged surface: 326.727	Negative charged surface: 347.01	Volume: 363.875
Hydrophobic surface: 510.303	Hydrophilic surface: 163.434

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.