MMsINC Database Search


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

MMsINC code: MMs02098110

Type: Neutral
Formula: C₁₆H₁₅Cl₂NO₄S

SMILES:

Clc1ccc(NC(=O)C(O)(CS(=O)(=O)c2ccc(Cl)cc2)C)cc1

InChI:

InChI=1/C16H15Cl2NO4S/c1-16(21,15(20)19-13-6-2-11(17)3-7-13)10-24(22,23)14-8-4-12(18)5-9-14/h2-9,21H,10H2,1H3,(H,19,20)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3051 kcal/mol

Physical Properties
Molecular Weight: 388.271 g/mol	logS: -5.11525	SlogP: 3.1568	Reactive groups: 0

Topological Properties
Globularity: 0.0947714	Sterimol/B1: 2.1348	Sterimol/B2: 2.40375	Sterimol/B3: 5.1073
Sterimol/B4: 7.05293	Sterimol/L: 18.7212

Surface and Volume Properties
Accessible surface: 600.548	Positive charged surface: 244.345	Negative charged surface: 356.204	Volume: 317.375
Hydrophobic surface: 480.981	Hydrophilic surface: 119.567

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.