MMsINC Database Search


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

MMsINC code: MMs01636535

Type: Neutral
Formula: C₁₆H₁₆N₂O₄S

SMILES:

s1c(C)c(cc1C)C(=O)CCC(=O)Nc1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C16H16N2O4S/c1-10-8-14(11(2)23-10)15(19)6-7-16(20)17-12-4-3-5-13(9-12)18(21)22/h3-5,8-9H,6-7H2,1-2H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7362 kcal/mol

Physical Properties
Molecular Weight: 332.38 g/mol	logS: -4.52082	SlogP: 3.87474	Reactive groups: 0

Topological Properties
Globularity: 0.0208826	Sterimol/B1: 2.15506	Sterimol/B2: 2.73778	Sterimol/B3: 3.35406
Sterimol/B4: 7.36724	Sterimol/L: 18.424

Surface and Volume Properties
Accessible surface: 583.823	Positive charged surface: 293.67	Negative charged surface: 290.153	Volume: 298.875
Hydrophobic surface: 435.785	Hydrophilic surface: 148.038

Pharmacophoric Properties
Hydrogen bond donors: 1	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.