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MMsINC code: MMs01276469

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₆S

SMILES:

Clc1ccc(cc1S(=O)(=O)N)C(OCC(=O)NCc1ccccc1OC)=O

InChI:

InChI=1/C17H17ClN2O6S/c1-25-14-5-3-2-4-12(14)9-20-16(21)10-26-17(22)11-6-7-13(18)15(8-11)27(19,23)24/h2-8H,9-10H2,1H3,(H,20,21)(H2,19,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4691 kcal/mol

Physical Properties
Molecular Weight: 412.85 g/mol	logS: -4.71836	SlogP: 1.7356	Reactive groups: 0

Topological Properties
Globularity: 0.0484167	Sterimol/B1: 2.28636	Sterimol/B2: 3.90632	Sterimol/B3: 4.65552
Sterimol/B4: 7.14102	Sterimol/L: 20.3799

Surface and Volume Properties
Accessible surface: 666.744	Positive charged surface: 377	Negative charged surface: 289.744	Volume: 344.75
Hydrophobic surface: 449.878	Hydrophilic surface: 216.866

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

MMs01276470
ENAMINE-ZINC02652675