MMsINC Database Search


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

ENAMINE-ZINC03498298

MMsINC code: MMs01475327

Type: Ionized
Formula: C₂₁H₁₆ClN₂O₆S-

SMILES:

Clc1ccc(cc1S(=O)([O-])=[NH])C(OCC(=O)Nc1ccc(Oc2ccccc2)cc1)=O

InChI:

InChI=1/C21H17ClN2O6S/c22-18-11-6-14(12-19(18)31(23,27)28)21(26)29-13-20(25)24-15-7-9-17(10-8-15)30-16-4-2-1-3-5-16/h1-12H,13H2,(H3,23,24,25,27,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5481 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 459.886 g/mol	logS: -6.53104	SlogP: 3.8994	Reactive groups: 0

Topological Properties
Globularity: 0.0225323	Sterimol/B1: 2.89345	Sterimol/B2: 3.25528	Sterimol/B3: 4.31954
Sterimol/B4: 7.14743	Sterimol/L: 22.5013

Surface and Volume Properties
Accessible surface: 715.941	Positive charged surface: 320.217	Negative charged surface: 395.724	Volume: 388.25
Hydrophobic surface: 526.943	Hydrophilic surface: 188.998

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 0

search links for this molecule:

Parent related molecule:

MMs01475326
ENAMINE-ZINC03498298