MMsINC Database Search


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

MMsINC code: MMs01208526

Type: Neutral
Formula: C₁₆H₁₄ClNO₄S

SMILES:

Clc1cc(OS(=O)(=O)CC)c(cc1)-c1oc2c(n1)cc(cc2)C

InChI:

InChI=1/C16H14ClNO4S/c1-3-23(19,20)22-15-9-11(17)5-6-12(15)16-18-13-8-10(2)4-7-14(13)21-16/h4-9H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6932 kcal/mol

Physical Properties
Molecular Weight: 351.81 g/mol	logS: -6.50944	SlogP: 4.18512	Reactive groups: 1

Topological Properties
Globularity: 0.0336838	Sterimol/B1: 2.4281	Sterimol/B2: 2.48067	Sterimol/B3: 3.83147
Sterimol/B4: 8.63246	Sterimol/L: 15.3604

Surface and Volume Properties
Accessible surface: 552.543	Positive charged surface: 271.371	Negative charged surface: 281.171	Volume: 296.375
Hydrophobic surface: 445.039	Hydrophilic surface: 107.504

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.