MMsINC Database Search


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

MMsINC code: MMs02759481

Type: Neutral
Formula: C₁₅H₁₄Cl₂N₂O₂S

SMILES:

Clc1cc(Cl)ccc1S(=O)(=O)N1CCCC1c1cccnc1

InChI:

InChI=1/C15H14Cl2N2O2S/c16-12-5-6-15(13(17)9-12)22(20,21)19-8-2-4-14(19)11-3-1-7-18-10-11/h1,3,5-7,9-10,14H,2,4,8H2/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1755 kcal/mol

Physical Properties
Molecular Weight: 357.261 g/mol	logS: -3.82916	SlogP: 4.0097	Reactive groups: 0

Topological Properties
Globularity: 0.15534	Sterimol/B1: 2.4325	Sterimol/B2: 3.42548	Sterimol/B3: 4.97144
Sterimol/B4: 7.58551	Sterimol/L: 14.6841

Surface and Volume Properties
Accessible surface: 522.503	Positive charged surface: 262.928	Negative charged surface: 259.575	Volume: 296.375
Hydrophobic surface: 463.932	Hydrophilic surface: 58.571

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.