MMsINC Database Search


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

MMsINC code: MMs00366119

Type: Neutral
Formula: C₂₁H₂₁N₃O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)Cc1ccc([N+](=O)[O-])cc1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C21H21N3O4S/c25-24(26)20-8-5-17(6-9-20)16-22-11-13-23(14-12-22)29(27,28)21-10-7-18-3-1-2-4-19(18)15-21/h1-10,15H,11-14,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.445 kcal/mol

Physical Properties
Molecular Weight: 411.482 g/mol	logS: -5.78118	SlogP: 3.5209	Reactive groups: 0

Topological Properties
Globularity: 0.106397	Sterimol/B1: 2.85888	Sterimol/B2: 2.99989	Sterimol/B3: 5.884
Sterimol/B4: 8.01489	Sterimol/L: 17.5993

Surface and Volume Properties
Accessible surface: 646.532	Positive charged surface: 336.535	Negative charged surface: 300.021	Volume: 368.75
Hydrophobic surface: 501.994	Hydrophilic surface: 144.538

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

MMs00366120
ASINEX-ZINC04725247