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MMsINC code: MMs02936484

Type: Neutral
Formula: C₁₂H₁₇ClN₂O₅S

SMILES:

Clc1cc(C)c(OCC(=O)N)cc1S(=O)(=O)NCCOC

InChI:

InChI=1/C12H17ClN2O5S/c1-8-5-9(13)11(6-10(8)20-7-12(14)16)21(17,18)15-3-4-19-2/h5-6,15H,3-4,7H2,1-2H3,(H2,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6307 kcal/mol

Physical Properties
Molecular Weight: 336.796 g/mol	logS: -2.5892	SlogP: 0.43722	Reactive groups: 0

Topological Properties
Globularity: 0.10451	Sterimol/B1: 2.51593	Sterimol/B2: 3.29947	Sterimol/B3: 5.85478
Sterimol/B4: 7.63788	Sterimol/L: 15.3909

Surface and Volume Properties
Accessible surface: 553.853	Positive charged surface: 352.994	Negative charged surface: 200.858	Volume: 277.875
Hydrophobic surface: 350.977	Hydrophilic surface: 202.876

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

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Ions/Tautomers related molecules: no related molecules available.