MMsINC Database Search


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

MMsINC code: MMs00366132

Type: Neutral
Formula: C₁₉H₂₃N₃O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)Cc1ccc(cc1)CC)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C19H23N3O4S/c1-2-16-3-5-17(6-4-16)15-20-11-13-21(14-12-20)27(25,26)19-9-7-18(8-10-19)22(23)24/h3-10H,2,11-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8628 kcal/mol

Physical Properties
Molecular Weight: 389.476 g/mol	logS: -4.89244	SlogP: 2.93007	Reactive groups: 0

Topological Properties
Globularity: 0.0897566	Sterimol/B1: 3.76005	Sterimol/B2: 4.5136	Sterimol/B3: 4.97957
Sterimol/B4: 6.41638	Sterimol/L: 18.0895

Surface and Volume Properties
Accessible surface: 634.164	Positive charged surface: 365.423	Negative charged surface: 268.741	Volume: 354.5
Hydrophobic surface: 463.068	Hydrophilic surface: 171.096

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

MMs00366133
ASINEX-ZINC04725264