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MMsINC code: MMs01393459

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₆S₂

SMILES:

Clc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1C(O)=O

InChI:

InChI=1/C17H17ClN2O6S2/c18-16-8-7-14(11-15(16)17(21)22)27(23,24)19-12-3-5-13(6-4-12)28(25,26)20-9-1-2-10-20/h3-8,11,19H,1-2,9-10H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5253 kcal/mol

Physical Properties
Molecular Weight: 444.916 g/mol	logS: -4.21635	SlogP: 2.6235	Reactive groups: 0

Topological Properties
Globularity: 0.105577	Sterimol/B1: 2.71667	Sterimol/B2: 4.61984	Sterimol/B3: 5.25348
Sterimol/B4: 5.70936	Sterimol/L: 17.2753

Surface and Volume Properties
Accessible surface: 635.372	Positive charged surface: 335.148	Negative charged surface: 300.224	Volume: 354
Hydrophobic surface: 408.986	Hydrophilic surface: 226.386

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs01393460
ENAMINE-ZINC03357127