MMsINC Database Search


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

MMsINC code: MMs02195404

Type: Neutral
Formula: C₁₄H₁₅ClN₂O₄S

SMILES:

Clc1cc([N+](=O)[O-])c(S(=O)(=O)NCC2C3CC(C2)C=C3)cc1

InChI:

InChI=1/C14H15ClN2O4S/c15-12-3-4-14(13(7-12)17(18)19)22(20,21)16-8-11-6-9-1-2-10(11)5-9/h1-4,7,9-11,16H,5-6,8H2/t9-,10+,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5687 kcal/mol

Physical Properties
Molecular Weight: 342.803 g/mol	logS: -4.17061	SlogP: 2.7387	Reactive groups: 0

Topological Properties
Globularity: 0.151465	Sterimol/B1: 2.47895	Sterimol/B2: 4.33448	Sterimol/B3: 4.36979
Sterimol/B4: 6.41701	Sterimol/L: 15.1012

Surface and Volume Properties
Accessible surface: 523.079	Positive charged surface: 249.269	Negative charged surface: 273.81	Volume: 280.875
Hydrophobic surface: 369.158	Hydrophilic surface: 153.921

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.