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MMsINC code: MMs01489872

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₆S

SMILES:

Clc1cc(C(OC(C(=O)Nc2ccc(S(=O)(=O)N)cc2)C)=O)c(OC)cc1

InChI:

InChI=1/C17H17ClN2O6S/c1-10(26-17(22)14-9-11(18)3-8-15(14)25-2)16(21)20-12-4-6-13(7-5-12)27(19,23)24/h3-10H,1-2H3,(H,20,21)(H2,19,23,24)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0179 kcal/mol

Physical Properties
Molecular Weight: 412.85 g/mol	logS: -5.10153	SlogP: 2.18	Reactive groups: 0

Topological Properties
Globularity: 0.0444485	Sterimol/B1: 2.24621	Sterimol/B2: 2.27251	Sterimol/B3: 6.04
Sterimol/B4: 8.23479	Sterimol/L: 19.3378

Surface and Volume Properties
Accessible surface: 658.525	Positive charged surface: 353.765	Negative charged surface: 304.76	Volume: 342.25
Hydrophobic surface: 441.205	Hydrophilic surface: 217.32

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

MMs01489873
ENAMINE-ZINC03522739