MMsINC Database Search


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

MMsINC code: MMs00445169

Type: Neutral
Formula: C₁₇H₁₃ClN₂O₃S₂

SMILES:

Clc1ccccc1NS(=O)(=O)c1cc(sc1)C(=O)Nc1ccccc1

InChI:

InChI=1/C17H13ClN2O3S2/c18-14-8-4-5-9-15(14)20-25(22,23)13-10-16(24-11-13)17(21)19-12-6-2-1-3-7-12/h1-11,20H,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2501 kcal/mol

Physical Properties
Molecular Weight: 392.887 g/mol	logS: -5.55767	SlogP: 4.4546	Reactive groups: 0

Topological Properties
Globularity: 0.0682553	Sterimol/B1: 4.26204	Sterimol/B2: 4.49373	Sterimol/B3: 4.813
Sterimol/B4: 5.76941	Sterimol/L: 16.8025

Surface and Volume Properties
Accessible surface: 589.352	Positive charged surface: 243.367	Negative charged surface: 345.985	Volume: 323.625
Hydrophobic surface: 473.201	Hydrophilic surface: 116.151

Pharmacophoric Properties
Hydrogen bond donors: 2	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.