MMsINC Database Search


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

MMsINC code: MMs02586811

Type: Neutral
Formula: C₁₅H₁₄ClNO₃S

SMILES:

Clc1ccccc1CS(=O)(=O)CC(=O)Nc1ccccc1

InChI:

InChI=1/C15H14ClNO3S/c16-14-9-5-4-6-12(14)10-21(19,20)11-15(18)17-13-7-2-1-3-8-13/h1-9H,10-11H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8241 kcal/mol

Physical Properties
Molecular Weight: 323.8 g/mol	logS: -4.20033	SlogP: 3.1599	Reactive groups: 0

Topological Properties
Globularity: 0.0491516	Sterimol/B1: 3.2673	Sterimol/B2: 3.3082	Sterimol/B3: 4.5801
Sterimol/B4: 5.00119	Sterimol/L: 17.2875

Surface and Volume Properties
Accessible surface: 542.199	Positive charged surface: 274.062	Negative charged surface: 268.137	Volume: 281.375
Hydrophobic surface: 457.353	Hydrophilic surface: 84.846

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.