MMsINC Database Search


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

MMsINC code: MMs01487039

Type: Neutral
Formula: C₁₉H₂₁N₃O₅S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)c1cc(C)c([N+](=O)[O-])cc1)c1ccc(cc1
)C

InChI:

InChI=1/C19H21N3O5S/c1-14-3-6-17(7-4-14)28(26,27)21-11-9-20(10-12-21)19(23)16-5-8-18(22(24)25)15(2)13-16/h3-8,13H,9-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.265 kcal/mol

Physical Properties
Molecular Weight: 403.459 g/mol	logS: -4.70638	SlogP: 2.35834	Reactive groups: 0

Topological Properties
Globularity: 0.096982	Sterimol/B1: 2.78696	Sterimol/B2: 3.40191	Sterimol/B3: 5.67785
Sterimol/B4: 6.96467	Sterimol/L: 18.4507

Surface and Volume Properties
Accessible surface: 634.423	Positive charged surface: 341.63	Negative charged surface: 292.793	Volume: 356
Hydrophobic surface: 476.252	Hydrophilic surface: 158.171

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: no related molecules available.