MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01475216

Type: Ionized
Formula: C₁₇H₁₆ClN₂O₆S-

SMILES:

Clc1ccc(cc1S(=O)([O-])=[NH])C(OCC(=O)Nc1ccccc1OCC)=O

InChI:

InChI=1/C17H17ClN2O6S/c1-2-25-14-6-4-3-5-13(14)20-16(21)10-26-17(22)11-7-8-12(18)15(9-11)27(19,23)24/h3-9H,2,10H2,1H3,(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)=68.1613 kcal/mol

Physical Properties
Molecular Weight: 411.842 g/mol	logS: -5.12592	SlogP: 2.5058	Reactive groups: 0

Topological Properties
Globularity: 0.00877104	Sterimol/B1: 2.16124	Sterimol/B2: 3.12262	Sterimol/B3: 3.33967
Sterimol/B4: 8.99898	Sterimol/L: 18.807

Surface and Volume Properties
Accessible surface: 660.358	Positive charged surface: 319.754	Negative charged surface: 340.604	Volume: 345.375
Hydrophobic surface: 454.157	Hydrophilic surface: 206.201

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

search links for this molecule:

Parent related molecule:

MMs01475215
ENAMINE-ZINC03498200