MMsINC Database Search


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

MMsINC code: MMs00094987

Type: Neutral
Formula: C₁₈H₁₈N₂S

SMILES:

S\1C=C(N(/C/1=N/c1ccccc1C)c1ccccc1C)C

InChI:

InChI=1/C18H18N2S/c1-13-8-4-6-10-16(13)19-18-20(15(3)12-21-18)17-11-7-5-9-14(17)2/h4-12H,1-3H3/b19-18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3021 kcal/mol

Physical Properties
Molecular Weight: 294.422 g/mol	logS: -4.667	SlogP: 5.40564	Reactive groups: 0

Topological Properties
Globularity: 0.19345	Sterimol/B1: 2.66494	Sterimol/B2: 2.67171	Sterimol/B3: 5.38369
Sterimol/B4: 7.47951	Sterimol/L: 13.1423

Surface and Volume Properties
Accessible surface: 533.712	Positive charged surface: 299.707	Negative charged surface: 234.005	Volume: 300.25
Hydrophobic surface: 499.954	Hydrophilic surface: 33.758

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.