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MMsINC code: MMs01393460

Type: Ionized
Formula: C₁₇H₁₆ClN₂O₆S₂-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.488 kcal/mol

Physical Properties
Molecular Weight: 443.908 g/mol	logS: -4.4768	SlogP: 1.2888	Reactive groups: 0

Topological Properties
Globularity: 0.13398	Sterimol/B1: 3.19551	Sterimol/B2: 4.29552	Sterimol/B3: 5.43018
Sterimol/B4: 5.43619	Sterimol/L: 16.5215

Surface and Volume Properties
Accessible surface: 618.272	Positive charged surface: 278.49	Negative charged surface: 339.781	Volume: 354.75
Hydrophobic surface: 387.372	Hydrophilic surface: 230.9

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 2	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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Parent related molecule:

MMs01393459
ENAMINE-ZINC03357127