MMsINC Database Search


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

MMsINC code: MMs03185976

Type: Neutral
Formula: C₁₈H₁₅N₃O₂S

SMILES:

S(=O)(=O)(N\N=C(/c1ccccc1)\c1ccncc1)c1ccccc1

InChI:

InChI=1/C18H15N3O2S/c22-24(23,17-9-5-2-6-10-17)21-20-18(15-7-3-1-4-8-15)16-11-13-19-14-12-16/h1-14,21H/b20-18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.558 kcal/mol

Physical Properties
Molecular Weight: 337.403 g/mol	logS: -4.3212	SlogP: 2.8125	Reactive groups: 0

Topological Properties
Globularity: 0.110645	Sterimol/B1: 2.47232	Sterimol/B2: 3.87223	Sterimol/B3: 4.34955
Sterimol/B4: 9.6793	Sterimol/L: 13.407

Surface and Volume Properties
Accessible surface: 567.071	Positive charged surface: 306.149	Negative charged surface: 260.922	Volume: 308.25
Hydrophobic surface: 473.371	Hydrophilic surface: 93.7

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.