MMsINC Database Search


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

MMsINC code: MMs01627699

Type: Neutral
Formula: C₂₀H₂₃N₃O₅S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)CC(C)c1ccccc1)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C20H23N3O5S/c1-16(17-7-3-2-4-8-17)15-20(24)21-11-13-22(14-12-21)29(27,28)19-10-6-5-9-18(19)23(25)26/h2-10,16H,11-15H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.608 kcal/mol

Physical Properties
Molecular Weight: 417.486 g/mol	logS: -4.5306	SlogP: 2.6215	Reactive groups: 0

Topological Properties
Globularity: 0.074047	Sterimol/B1: 2.08135	Sterimol/B2: 4.50772	Sterimol/B3: 4.76173
Sterimol/B4: 6.33431	Sterimol/L: 19.3333

Surface and Volume Properties
Accessible surface: 651.955	Positive charged surface: 368.323	Negative charged surface: 283.633	Volume: 372.25
Hydrophobic surface: 503.456	Hydrophilic surface: 148.499

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

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.