MMsINC Database Search


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

MMsINC code: MMs02285954

Type: Neutral
Formula: C₁₈H₁₆N₂OS

SMILES:

S(Cc1ccccc1)c1nc(OCc2ccccc2)ccn1

InChI:

InChI=1/C18H16N2OS/c1-3-7-15(8-4-1)13-21-17-11-12-19-18(20-17)22-14-16-9-5-2-6-10-16/h1-12H,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9239 kcal/mol

Physical Properties
Molecular Weight: 308.405 g/mol	logS: -5.80832	SlogP: 4.8807	Reactive groups: 0

Topological Properties
Globularity: 0.0553184	Sterimol/B1: 2.58693	Sterimol/B2: 3.61723	Sterimol/B3: 3.61803
Sterimol/B4: 6.8013	Sterimol/L: 19.1868

Surface and Volume Properties
Accessible surface: 597.41	Positive charged surface: 353.148	Negative charged surface: 244.262	Volume: 302.75
Hydrophobic surface: 521.317	Hydrophilic surface: 76.093

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.