MMsINC Database Search


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

MMsINC code: MMs01802672

Type: Neutral
Formula: C₁₉H₁₃N₂O₄S₂+

SMILES:

s1cccc1S(=O)(=O)NC1=C([n+]2ccccc2)C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C19H12N2O4S2/c22-18-13-7-2-3-8-14(13)19(23)17(21-10-4-1-5-11-21)16(18)20-27(24,25)15-9-6-12-26-15/h1-12H/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=174.01 kcal/mol

Physical Properties
Molecular Weight: 397.455 g/mol	logS: -4.78361	SlogP: 2.2619	Reactive groups: 1

Topological Properties
Globularity: 0.171162	Sterimol/B1: 3.58621	Sterimol/B2: 4.9016	Sterimol/B3: 6.04525
Sterimol/B4: 6.73552	Sterimol/L: 13.6485

Surface and Volume Properties
Accessible surface: 583.13	Positive charged surface: 286.937	Negative charged surface: 296.194	Volume: 330.5
Hydrophobic surface: 458.483	Hydrophilic surface: 124.647

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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.