MMsINC Database Search


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

MMsINC code: MMs01084178

Type: Neutral
Formula: C₁₃H₁₅N₂O₃S+

SMILES:

S(O[n+]1ccc(N(C)C)cc1)(=O)(=O)c1ccccc1

InChI:

InChI=1/C13H15N2O3S/c1-14(2)12-8-10-15(11-9-12)18-19(16,17)13-6-4-3-5-7-13/h3-11H,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0605 kcal/mol

Physical Properties
Molecular Weight: 279.34 g/mol	logS: -2.1035	SlogP: 0.8576	Reactive groups: 0

Topological Properties
Globularity: 0.0654591	Sterimol/B1: 2.73445	Sterimol/B2: 3.63057	Sterimol/B3: 4.61221
Sterimol/B4: 4.70618	Sterimol/L: 14.109

Surface and Volume Properties
Accessible surface: 477.403	Positive charged surface: 327.308	Negative charged surface: 150.095	Volume: 253.125
Hydrophobic surface: 393.331	Hydrophilic surface: 84.072

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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.