MMsINC Database Search


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

MMsINC code: MMs02981050

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₅S

SMILES:

Clc1ccccc1S(=O)(=O)c1ccc(cc1[N+](=O)[O-])C(=O)N1CCCCCC1

InChI:

InChI=1/C19H19ClN2O5S/c20-15-7-3-4-8-17(15)28(26,27)18-10-9-14(13-16(18)22(24)25)19(23)21-11-5-1-2-6-12-21/h3-4,7-10,13H,1-2,5-6,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.906 kcal/mol

Physical Properties
Molecular Weight: 422.889 g/mol	logS: -5.87001	SlogP: 4.0972	Reactive groups: 0

Topological Properties
Globularity: 0.0937518	Sterimol/B1: 3.84837	Sterimol/B2: 4.15521	Sterimol/B3: 4.43107
Sterimol/B4: 5.35498	Sterimol/L: 16.604

Surface and Volume Properties
Accessible surface: 591.069	Positive charged surface: 307.291	Negative charged surface: 283.778	Volume: 352.25
Hydrophobic surface: 461.987	Hydrophilic surface: 129.082

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.