MMsINC Database Search


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

MMsINC code: MMs02217236

Type: Neutral
Formula: C₁₅H₁₆N₂S

SMILES:

S=C(N(CC)c1ccccc1)Nc1ccccc1

InChI:

InChI=1/C15H16N2S/c1-2-17(14-11-7-4-8-12-14)15(18)16-13-9-5-3-6-10-13/h3-12H,2H2,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.581 kcal/mol

Physical Properties
Molecular Weight: 256.373 g/mol	logS: -4.92685	SlogP: 3.9099	Reactive groups: 0

Topological Properties
Globularity: 0.109505	Sterimol/B1: 2.01048	Sterimol/B2: 2.57371	Sterimol/B3: 5.04919
Sterimol/B4: 6.71249	Sterimol/L: 14.3807

Surface and Volume Properties
Accessible surface: 492.27	Positive charged surface: 280.509	Negative charged surface: 211.761	Volume: 259.25
Hydrophobic surface: 425.379	Hydrophilic surface: 66.891

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.