MMsINC Database Search


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

MMsINC code: MMs00618734

Type: Neutral
Formula: C₁₉H₁₇N₃OS

SMILES:

S=C(NCc1ccccc1)N\N=C\c1oc(cc1)-c1ccccc1

InChI:

InChI=1/C19H17N3OS/c24-19(20-13-15-7-3-1-4-8-15)22-21-14-17-11-12-18(23-17)16-9-5-2-6-10-16/h1-12,14H,13H2,(H2,20,22,24)/b21-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9479 kcal/mol

Physical Properties
Molecular Weight: 335.431 g/mol	logS: -6.56119	SlogP: 4.2112	Reactive groups: 0

Topological Properties
Globularity: 0.0439461	Sterimol/B1: 2.54878	Sterimol/B2: 3.6175	Sterimol/B3: 3.61755
Sterimol/B4: 9.48608	Sterimol/L: 14.9553

Surface and Volume Properties
Accessible surface: 638.698	Positive charged surface: 344.91	Negative charged surface: 293.788	Volume: 327.625
Hydrophobic surface: 500.662	Hydrophilic surface: 138.036

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