MMsINC Database Search


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

MMsINC code: MMs00366046

Type: Neutral
Formula: C₂₀H₂₅N₃O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(CCc1ccccc1)C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C20H25N3O4S/c1-17(7-8-18-5-3-2-4-6-18)21-13-15-22(16-14-21)28(26,27)20-11-9-19(10-12-20)23(24)25/h2-6,9-12,17H,7-8,13-16H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5126 kcal/mol

Physical Properties
Molecular Weight: 403.503 g/mol	logS: -4.49375	SlogP: 2.92237	Reactive groups: 0

Topological Properties
Globularity: 0.0768422	Sterimol/B1: 2.25096	Sterimol/B2: 3.38977	Sterimol/B3: 4.31588
Sterimol/B4: 8.8493	Sterimol/L: 18.5055

Surface and Volume Properties
Accessible surface: 651.536	Positive charged surface: 355.432	Negative charged surface: 296.103	Volume: 373.75
Hydrophobic surface: 497.145	Hydrophilic surface: 154.391

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

MMs00366047
ASINEX-ZINC04724975