MMsINC Database Search


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

MMsINC code: MMs02731532

Type: Neutral
Formula: C₁₉H₁₇N₃O₃S

SMILES:

S(=O)(=O)(NCc1ccccc1)c1ccc(NC(=O)c2ccncc2)cc1

InChI:

InChI=1/C19H17N3O3S/c23-19(16-10-12-20-13-11-16)22-17-6-8-18(9-7-17)26(24,25)21-14-15-4-2-1-3-5-15/h1-13,21H,14H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6534 kcal/mol

Physical Properties
Molecular Weight: 367.429 g/mol	logS: -3.70261	SlogP: 3.0788	Reactive groups: 0

Topological Properties
Globularity: 0.0542011	Sterimol/B1: 2.68707	Sterimol/B2: 3.06496	Sterimol/B3: 4.42085
Sterimol/B4: 7.60797	Sterimol/L: 18.8488

Surface and Volume Properties
Accessible surface: 625.084	Positive charged surface: 353.817	Negative charged surface: 271.267	Volume: 333.5
Hydrophobic surface: 486.981	Hydrophilic surface: 138.103

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.