MMsINC Database Search


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

MMsINC code: MMs03083338

Type: Neutral
Formula: C₁₇H₂₀N₂O₄S

SMILES:

S(=O)(=O)(Nc1ccc(cc1[N+](=O)[O-])C)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C17H20N2O4S/c1-12-5-10-15(16(11-12)19(20)21)18-24(22,23)14-8-6-13(7-9-14)17(2,3)4/h5-11,18H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8438 kcal/mol

Physical Properties
Molecular Weight: 348.423 g/mol	logS: -6.33045	SlogP: 4.00152	Reactive groups: 0

Topological Properties
Globularity: 0.176518	Sterimol/B1: 2.08819	Sterimol/B2: 4.39781	Sterimol/B3: 5.14379
Sterimol/B4: 8.80196	Sterimol/L: 14.2045

Surface and Volume Properties
Accessible surface: 562.919	Positive charged surface: 290.678	Negative charged surface: 272.241	Volume: 314.375
Hydrophobic surface: 371.235	Hydrophilic surface: 191.684

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.