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MMsINC code: MMs01276470

Type: Ionized
Formula: C₁₇H₁₆ClN₂O₆S-

SMILES:

Clc1ccc(cc1S(=O)([O-])=[NH])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,(H3,19,20,21,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5512 kcal/mol

Physical Properties
Molecular Weight: 411.842 g/mol	logS: -4.74275	SlogP: 2.0598	Reactive groups: 0

Topological Properties
Globularity: 0.0499209	Sterimol/B1: 2.46497	Sterimol/B2: 3.81824	Sterimol/B3: 4.24022
Sterimol/B4: 7.31839	Sterimol/L: 18.9041

Surface and Volume Properties
Accessible surface: 650.081	Positive charged surface: 335.413	Negative charged surface: 314.667	Volume: 342.875
Hydrophobic surface: 454.209	Hydrophilic surface: 195.872

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 3	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:

MMs01276469
ENAMINE-ZINC02652675