MMsINC Database Search


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

MMsINC code: MMs02766312

Type: Neutral
Formula: C₁₉H₁₇N₃O₂S

SMILES:

S(Cc1ccc(cc1)C(=O)Nc1ccc(OC)cc1)c1ncccn1

InChI:

InChI=1/C19H17N3O2S/c1-24-17-9-7-16(8-10-17)22-18(23)15-5-3-14(4-6-15)13-25-19-20-11-2-12-21-19/h2-12H,13H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8454 kcal/mol

Physical Properties
Molecular Weight: 351.43 g/mol	logS: -5.69915	SlogP: 4.2962	Reactive groups: 0

Topological Properties
Globularity: 0.0165268	Sterimol/B1: 2.99488	Sterimol/B2: 3.31101	Sterimol/B3: 3.36938
Sterimol/B4: 5.00021	Sterimol/L: 22.7197

Surface and Volume Properties
Accessible surface: 632.08	Positive charged surface: 407.117	Negative charged surface: 224.962	Volume: 328.125
Hydrophobic surface: 514.552	Hydrophilic surface: 117.528

Pharmacophoric Properties
Hydrogen bond donors: 1	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.