MMsINC Database Search


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

MMsINC code: MMs00829475

Type: Neutral
Formula: C₁₂H₁₁ClN₂O₅S

SMILES:

Clc1cc(NCc2occc2)c(cc1S(=O)(=O)N)C(O)=O

InChI:

InChI=1/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.7807 kcal/mol

Physical Properties
Molecular Weight: 330.748 g/mol	logS: -3.63111	SlogP: 2.1571	Reactive groups: 0

Topological Properties
Globularity: 0.0484441	Sterimol/B1: 3.13524	Sterimol/B2: 3.54863	Sterimol/B3: 4.73649
Sterimol/B4: 5.9256	Sterimol/L: 15.467

Surface and Volume Properties
Accessible surface: 512.196	Positive charged surface: 235.052	Negative charged surface: 277.144	Volume: 256.375
Hydrophobic surface: 280.837	Hydrophilic surface: 231.359

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

search links for this molecule:

Ions/Tautomers related molecules

MMs00829476
CHEMDIV-ZINC00035804