MMsINC Database Search


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

MMsINC code: MMs00210581

Type: Neutral
Formula: C₁₇H₁₆ClN₃O₅S

SMILES:

Clc1ccc(S(=O)(=O)N2CCN(CC2)C(=O)c2ccc([N+](=O)[O-])cc2)cc1

InChI:

InChI=1/C17H16ClN3O5S/c18-14-3-7-16(8-4-14)27(25,26)20-11-9-19(10-12-20)17(22)13-1-5-15(6-2-13)21(23)24/h1-8H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.621 kcal/mol

Physical Properties
Molecular Weight: 409.85 g/mol	logS: -4.80628	SlogP: 2.3949	Reactive groups: 0

Topological Properties
Globularity: 0.100649	Sterimol/B1: 2.47502	Sterimol/B2: 4.71132	Sterimol/B3: 5.09937
Sterimol/B4: 6.03186	Sterimol/L: 17.4109

Surface and Volume Properties
Accessible surface: 607.812	Positive charged surface: 270.625	Negative charged surface: 337.187	Volume: 336.75
Hydrophobic surface: 440.837	Hydrophilic surface: 166.975

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.