MMsINC Database Search


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

MMsINC code: MMs00292133

Type: Neutral
Formula: C₁₃H₁₅Cl₂NO₄S

SMILES:

Clc1cc(Cl)ccc1OCC(=O)N(C)C1CCS(=O)(=O)C1

InChI:

InChI=1/C13H15Cl2NO4S/c1-16(10-4-5-21(18,19)8-10)13(17)7-20-12-3-2-9(14)6-11(12)15/h2-3,6,10H,4-5,7-8H2,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8339 kcal/mol

Physical Properties
Molecular Weight: 352.238 g/mol	logS: -3.4322	SlogP: 2.0177	Reactive groups: 0

Topological Properties
Globularity: 0.0484771	Sterimol/B1: 2.18967	Sterimol/B2: 3.49434	Sterimol/B3: 3.67442
Sterimol/B4: 6.80081	Sterimol/L: 17.4629

Surface and Volume Properties
Accessible surface: 552.272	Positive charged surface: 249.612	Negative charged surface: 302.661	Volume: 285.375
Hydrophobic surface: 441.689	Hydrophilic surface: 110.583

Pharmacophoric Properties
Hydrogen bond donors: 0	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.