MMsINC Database Search


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

MMsINC code: MMs02680196

Type: Neutral
Formula: C₁₇H₁₆N₂OS

SMILES:

s1c2N(CC=C)C(=O)CN=C(c2cc1C)c1ccccc1

InChI:

InChI=1/C17H16N2OS/c1-3-9-19-15(20)11-18-16(13-7-5-4-6-8-13)14-10-12(2)21-17(14)19/h3-8,10H,1,9,11H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6194 kcal/mol

Physical Properties
Molecular Weight: 296.394 g/mol	logS: -4.57203	SlogP: 3.42652	Reactive groups: 0

Topological Properties
Globularity: 0.255326	Sterimol/B1: 2.19775	Sterimol/B2: 4.26594	Sterimol/B3: 4.67291
Sterimol/B4: 8.74652	Sterimol/L: 13.1912

Surface and Volume Properties
Accessible surface: 525.798	Positive charged surface: 301.956	Negative charged surface: 223.842	Volume: 289.25
Hydrophobic surface: 432.618	Hydrophilic surface: 93.18

Pharmacophoric Properties
Hydrogen bond donors: 0	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.