MMsINC Database Search


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

MMsINC code: MMs02685075

Type: Neutral
Formula: C₁₇H₁₃ClN₂O₂S

SMILES:

Clc1ccc(nc1)NS(=O)(=O)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C17H13ClN2O2S/c18-15-8-11-17(19-12-15)20-23(21,22)16-9-6-14(7-10-16)13-4-2-1-3-5-13/h1-12H,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8537 kcal/mol

Physical Properties
Molecular Weight: 344.822 g/mol	logS: -5.26051	SlogP: 4.2028	Reactive groups: 0

Topological Properties
Globularity: 0.0863064	Sterimol/B1: 3.11978	Sterimol/B2: 4.62341	Sterimol/B3: 5.13976
Sterimol/B4: 6.40473	Sterimol/L: 14.968

Surface and Volume Properties
Accessible surface: 552.095	Positive charged surface: 229.216	Negative charged surface: 311.808	Volume: 298
Hydrophobic surface: 461.772	Hydrophilic surface: 90.323

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.