MMsINC Database Search


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

MMsINC code: MMs00591265

Type: Neutral
Formula: C₁₅H₁₄N₂OS

SMILES:

S=C(Nc1cc(ccc1)C(=O)C)Nc1ccccc1

InChI:

InChI=1/C15H14N2OS/c1-11(18)12-6-5-9-14(10-12)17-15(19)16-13-7-3-2-4-8-13/h2-10H,1H3,(H2,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.611 kcal/mol

Physical Properties
Molecular Weight: 270.356 g/mol	logS: -4.78096	SlogP: 3.6981	Reactive groups: 0

Topological Properties
Globularity: 0.0646462	Sterimol/B1: 2.55246	Sterimol/B2: 3.33308	Sterimol/B3: 4.13418
Sterimol/B4: 6.83989	Sterimol/L: 14.8102

Surface and Volume Properties
Accessible surface: 502.865	Positive charged surface: 276.004	Negative charged surface: 226.861	Volume: 258.75
Hydrophobic surface: 384.602	Hydrophilic surface: 118.263

Pharmacophoric Properties
Hydrogen bond donors: 2	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.