MMsINC Database Search


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

MMsINC code: MMs02089227

Type: Neutral
Formula: C₁₅H₁₅ClN₂O₃S₂

SMILES:

Clc1ccc(NC(=O)C2N(S(=O)(=O)c3sccc3)CCC2)cc1

InChI:

InChI=1/C15H15ClN2O3S2/c16-11-5-7-12(8-6-11)17-15(19)13-3-1-9-18(13)23(20,21)14-4-2-10-22-14/h2,4-8,10,13H,1,3,9H2,(H,17,19)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5837 kcal/mol

Physical Properties
Molecular Weight: 370.881 g/mol	logS: -4.54655	SlogP: 3.1933	Reactive groups: 0

Topological Properties
Globularity: 0.117768	Sterimol/B1: 2.28866	Sterimol/B2: 3.3138	Sterimol/B3: 5.04715
Sterimol/B4: 7.87984	Sterimol/L: 17.4575

Surface and Volume Properties
Accessible surface: 573.617	Positive charged surface: 270.343	Negative charged surface: 303.274	Volume: 310.875
Hydrophobic surface: 500.834	Hydrophilic surface: 72.783

Pharmacophoric Properties
Hydrogen bond donors: 1	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.