MMsINC Database Search


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

MMsINC code: MMs01679908

Type: Neutral
Formula: C₁₆H₁₃N₃O₃S

SMILES:

s1ccc(C(=O)N)c1NC(=O)c1c(noc1C)-c1ccccc1

InChI:

InChI=1/C16H13N3O3S/c1-9-12(13(19-22-9)10-5-3-2-4-6-10)15(21)18-16-11(14(17)20)7-8-23-16/h2-8H,1H3,(H2,17,20)(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7266 kcal/mol

Physical Properties
Molecular Weight: 327.364 g/mol	logS: -4.92692	SlogP: 3.06272	Reactive groups: 0

Topological Properties
Globularity: 0.151238	Sterimol/B1: 2.40473	Sterimol/B2: 4.29292	Sterimol/B3: 4.53961
Sterimol/B4: 9.76876	Sterimol/L: 13.5378

Surface and Volume Properties
Accessible surface: 540.296	Positive charged surface: 252.803	Negative charged surface: 287.493	Volume: 288
Hydrophobic surface: 396.035	Hydrophilic surface: 144.261

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.