MMsINC Database Search


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

MMsINC code: MMs00543639

Type: Neutral
Formula: C₂₀H₂₄N₄O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1cc(N2CCc3c(C2)cccc3)c([N+](=O)[O-])cc1
)C

InChI:

InChI=1/C20H24N4O4S/c1-29(27,28)23-12-10-21(11-13-23)18-6-7-19(24(25)26)20(14-18)22-9-8-16-4-2-3-5-17(16)15-22/h2-7,14H,8-13,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=219.784 kcal/mol

Physical Properties
Molecular Weight: 416.502 g/mol	logS: -4.01458	SlogP: 2.50547	Reactive groups: 0

Topological Properties
Globularity: 0.0925816	Sterimol/B1: 2.48253	Sterimol/B2: 4.11675	Sterimol/B3: 5.75192
Sterimol/B4: 7.27447	Sterimol/L: 18.0675

Surface and Volume Properties
Accessible surface: 645.887	Positive charged surface: 382.166	Negative charged surface: 263.721	Volume: 373.625
Hydrophobic surface: 494.215	Hydrophilic surface: 151.672

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.