MMsINC Database Search


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MMsINC code: MMs01545756

Type: Neutral
Formula: C₁₂H₁₃Cl₂NO₄S

SMILES:

Clc1ccc(Cl)cc1OCC(=O)NC1CCS(=O)(=O)C1

InChI:

InChI=1/C12H13Cl2NO4S/c13-8-1-2-10(14)11(5-8)19-6-12(16)15-9-3-4-20(17,18)7-9/h1-2,5,9H,3-4,6-7H2,(H,15,16)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2316 kcal/mol

Physical Properties
Molecular Weight: 338.211 g/mol	logS: -3.53819	SlogP: 1.6755	Reactive groups: 0

Topological Properties
Globularity: 0.0380572	Sterimol/B1: 3.39147	Sterimol/B2: 3.56096	Sterimol/B3: 4.63391
Sterimol/B4: 5.35965	Sterimol/L: 16.0878

Surface and Volume Properties
Accessible surface: 541.003	Positive charged surface: 241.05	Negative charged surface: 299.953	Volume: 268
Hydrophobic surface: 414.81	Hydrophilic surface: 126.193

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.