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MMsINC code: MMs00562532

Type: Ionized
Formula: C₁₇H₁₇ClNO₅S-

SMILES:

Clc1ccc(S(=O)(=O)NC(CC(=O)[O-])c2ccc(OCC)cc2)cc1

InChI:

InChI=1/C17H18ClNO5S/c1-2-24-14-7-3-12(4-8-14)16(11-17(20)21)19-25(22,23)15-9-5-13(18)6-10-15/h3-10,16,19H,2,11H2,1H3,(H,20,21)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.9643 kcal/mol

Physical Properties
Molecular Weight: 382.844 g/mol	logS: -4.24085	SlogP: 1.9938	Reactive groups: 0

Topological Properties
Globularity: 0.0943206	Sterimol/B1: 3.87701	Sterimol/B2: 4.10874	Sterimol/B3: 4.97053
Sterimol/B4: 6.31979	Sterimol/L: 17.3427

Surface and Volume Properties
Accessible surface: 597.906	Positive charged surface: 295.428	Negative charged surface: 302.478	Volume: 329.5
Hydrophobic surface: 431.263	Hydrophilic surface: 166.643

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs00562531
CHEMBLOCK-ZINC04618989