MMsINC Database Search


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

ENAMINE-ZINC00629819

MMsINC code: MMs01234336

Type: Ionized
Formula: C₁₇H₁₆ClN₂O₅S-

SMILES:

Clc1ccc(cc1)CC(NS(=O)(=O)c1ccc(NC(=O)C)cc1)C(=O)[O-]

InChI:

InChI=1/C17H17ClN2O5S/c1-11(21)19-14-6-8-15(9-7-14)26(24,25)20-16(17(22)23)10-12-2-4-13(18)5-3-12/h2-9,16,20H,10H2,1H3,(H,19,21)(H,22,23)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1513 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 395.843 g/mol	logS: -4.25226	SlogP: 0.93787	Reactive groups: 0

Topological Properties
Globularity: 0.0864831	Sterimol/B1: 3.30775	Sterimol/B2: 4.4628	Sterimol/B3: 4.63832
Sterimol/B4: 5.55087	Sterimol/L: 18.8953

Surface and Volume Properties
Accessible surface: 609.845	Positive charged surface: 272.592	Negative charged surface: 337.253	Volume: 333.375
Hydrophobic surface: 430.477	Hydrophilic surface: 179.368

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs01234335
ENAMINE-ZINC00629819