MMsINC Database Search


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

MMsINC code: MMs02740849

Type: Neutral
Formula: C₁₈H₁₈ClN₃O₅S

SMILES:

Clc1ccc(cc1[N+](=O)[O-])C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1

InChI:

InChI=1/C18H18ClN3O5S/c19-16-9-4-13(12-17(16)22(24)25)18(23)20-14-5-7-15(8-6-14)28(26,27)21-10-2-1-3-11-21/h4-9,12H,1-3,10-11H2,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8667 kcal/mol

Physical Properties
Molecular Weight: 423.877 g/mol	logS: -5.5471	SlogP: 3.6751	Reactive groups: 0

Topological Properties
Globularity: 0.0431076	Sterimol/B1: 3.73116	Sterimol/B2: 3.97557	Sterimol/B3: 4.16508
Sterimol/B4: 4.78861	Sterimol/L: 20.0188

Surface and Volume Properties
Accessible surface: 634.962	Positive charged surface: 311.919	Negative charged surface: 323.042	Volume: 351.125
Hydrophobic surface: 473.997	Hydrophilic surface: 160.965

Pharmacophoric Properties
Hydrogen bond donors: 1	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.