MMsINC Database Search


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

MMsINC code: MMs02799338

Type: Neutral
Formula: C₁₈H₁₅N₃O₃S

SMILES:

s1cccc1C(=O)Nc1ccc(nc1)NC(=O)c1ccc(OC)cc1

InChI:

InChI=1/C18H15N3O3S/c1-24-14-7-4-12(5-8-14)17(22)21-16-9-6-13(11-19-16)20-18(23)15-3-2-10-25-15/h2-11H,1H3,(H,20,23)(H,19,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8376 kcal/mol

Physical Properties
Molecular Weight: 353.402 g/mol	logS: -4.23503	SlogP: 3.6563	Reactive groups: 0

Topological Properties
Globularity: 0.00791121	Sterimol/B1: 2.51252	Sterimol/B2: 2.53797	Sterimol/B3: 2.91569
Sterimol/B4: 5.38439	Sterimol/L: 21.892

Surface and Volume Properties
Accessible surface: 614.353	Positive charged surface: 352.995	Negative charged surface: 261.359	Volume: 317.875
Hydrophobic surface: 507.254	Hydrophilic surface: 107.099

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.