MMsINC Database Search


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

MMsINC code: MMs01507530

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₃S₂

SMILES:

Clc1ccc(cc1S(=O)(=O)N1CCCC1)C(=O)NCc1sccc1

InChI:

InChI=1/C16H17ClN2O3S2/c17-14-6-5-12(16(20)18-11-13-4-3-9-23-13)10-15(14)24(21,22)19-7-1-2-8-19/h3-6,9-10H,1-2,7-8,11H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9474 kcal/mol

Physical Properties
Molecular Weight: 384.908 g/mol	logS: -4.30581	SlogP: 3.3824	Reactive groups: 0

Topological Properties
Globularity: 0.0803719	Sterimol/B1: 2.46681	Sterimol/B2: 3.55773	Sterimol/B3: 4.96968
Sterimol/B4: 5.81776	Sterimol/L: 18.1233

Surface and Volume Properties
Accessible surface: 601.278	Positive charged surface: 308.527	Negative charged surface: 292.75	Volume: 326.75
Hydrophobic surface: 498.227	Hydrophilic surface: 103.051

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.