MMsINC Database Search


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

MMsINC code: MMs02725337

Type: Neutral
Formula: C₂₁H₁₆ClN₃O₅S

SMILES:

Clc1ccc(cc1[N+](=O)[O-])C(=O)Nc1ccc(S(=O)(=O)N2CCc3c2cccc3)c
c1

InChI:

InChI=1/C21H16ClN3O5S/c22-18-10-5-15(13-20(18)25(27)28)21(26)23-16-6-8-17(9-7-16)31(29,30)24-12-11-14-3-1-2-4-19(14)24/h1-10,13H,11-12H2,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.064 kcal/mol

Physical Properties
Molecular Weight: 457.894 g/mol	logS: -6.80068	SlogP: 4.25187	Reactive groups: 0

Topological Properties
Globularity: 0.0563996	Sterimol/B1: 2.34706	Sterimol/B2: 3.65962	Sterimol/B3: 5.06436
Sterimol/B4: 6.91797	Sterimol/L: 19.6127

Surface and Volume Properties
Accessible surface: 665.137	Positive charged surface: 296.108	Negative charged surface: 369.029	Volume: 379.25
Hydrophobic surface: 503.966	Hydrophilic surface: 161.171

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.