MMsINC Database Search


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

MMsINC code: MMs03176172

Type: Ionized
Formula: C₂₀H₁₃N₂O₄S-

SMILES:

S(=O)(=O)([O-])c1cc2c(cc1)cccc2N=Nc1c2c(cccc2)c(O)cc1

InChI:

InChI=1/C20H14N2O4S/c23-20-11-10-19(15-5-1-2-6-16(15)20)22-21-18-7-3-4-13-8-9-14(12-17(13)18)27(24,25)26/h1-12,23H,(H,24,25,26)/p-1/b22-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5051 kcal/mol

Physical Properties
Molecular Weight: 377.4 g/mol	logS: -6.79308	SlogP: 5.0181	Reactive groups: 0

Topological Properties
Globularity: 0.00955376	Sterimol/B1: 2.82676	Sterimol/B2: 3.2668	Sterimol/B3: 3.6676
Sterimol/B4: 7.58577	Sterimol/L: 15.7417

Surface and Volume Properties
Accessible surface: 591.546	Positive charged surface: 233.124	Negative charged surface: 336.073	Volume: 326.75
Hydrophobic surface: 435.215	Hydrophilic surface: 156.331

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 3	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:

Parent related molecule:

MMs03176171
PUBCHEM-ZINC04826565