MMsINC Database Search


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

MMsINC code: MMs01274967

Type: Ionized
Formula: C₁₈H₁₆ClN₂O₅S-

SMILES:

Clc1cc(S(=O)(=O)N2CCN(CC2)C(=O)c2ccccc2C(=O)[O-])ccc1

InChI:

InChI=1/C18H17ClN2O5S/c19-13-4-3-5-14(12-13)27(25,26)21-10-8-20(9-11-21)17(22)15-6-1-2-7-16(15)18(23)24/h1-7,12H,8-11H2,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6804 kcal/mol

Physical Properties
Molecular Weight: 407.854 g/mol	logS: -4.2459	SlogP: 0.8502	Reactive groups: 0

Topological Properties
Globularity: 0.131735	Sterimol/B1: 3.86108	Sterimol/B2: 4.42858	Sterimol/B3: 5.21249
Sterimol/B4: 5.35376	Sterimol/L: 15.7174

Surface and Volume Properties
Accessible surface: 601.249	Positive charged surface: 276.427	Negative charged surface: 324.822	Volume: 343.125
Hydrophobic surface: 442.124	Hydrophilic surface: 159.125

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	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:

MMs01274966
ENAMINE-ZINC02650299