MMsINC Database Search


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

MMsINC code: MMs01244451

Type: Neutral
Formula: C₁₇H₁₂N₂O₃S₄

SMILES:

s1cccc1S(=O)(=O)Nc1cc(Sc2sc3c(n2)cccc3)c(O)cc1

InChI:

InChI=1/C17H12N2O3S4/c20-13-8-7-11(19-26(21,22)16-6-3-9-23-16)10-15(13)25-17-18-12-4-1-2-5-14(12)24-17/h1-10,19-20H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0197 kcal/mol

Physical Properties
Molecular Weight: 420.558 g/mol	logS: -6.78189	SlogP: 5.0154	Reactive groups: 0

Topological Properties
Globularity: 0.122445	Sterimol/B1: 3.47571	Sterimol/B2: 4.28136	Sterimol/B3: 5.45535
Sterimol/B4: 6.2617	Sterimol/L: 15.5705

Surface and Volume Properties
Accessible surface: 584.267	Positive charged surface: 264.982	Negative charged surface: 319.285	Volume: 341.5
Hydrophobic surface: 431.715	Hydrophilic surface: 152.552

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.