MMsINC Database Search


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

MMsINC code: MMs02978189

Type: Neutral
Formula: C₁₉H₁₆N₂O₄S

SMILES:

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

InChI:

InChI=1/C19H16N2O4S/c1-14-2-12-19(13-3-14)26(24,25)20-17-8-4-15(5-9-17)16-6-10-18(11-7-16)21(22)23/h2-13,20H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4402 kcal/mol

Physical Properties
Molecular Weight: 368.413 g/mol	logS: -6.73725	SlogP: 4.37102	Reactive groups: 0

Topological Properties
Globularity: 0.0765027	Sterimol/B1: 2.06429	Sterimol/B2: 3.06232	Sterimol/B3: 4.03739
Sterimol/B4: 8.3595	Sterimol/L: 16.5127

Surface and Volume Properties
Accessible surface: 591.213	Positive charged surface: 259.378	Negative charged surface: 321.761	Volume: 326.5
Hydrophobic surface: 428.627	Hydrophilic surface: 162.586

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.