MMsINC Database Search


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

MMsINC code: MMs01028272

Type: Neutral
Formula: C₁₆H₁₄N₂O₂S

SMILES:

S1N(CC(=O)NCc2ccccc2)C(=O)c2c1cccc2

InChI:

InChI=1/C16H14N2O2S/c19-15(17-10-12-6-2-1-3-7-12)11-18-16(20)13-8-4-5-9-14(13)21-18/h1-9H,10-11H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1044 kcal/mol

Physical Properties
Molecular Weight: 298.366 g/mol	logS: -4.64765	SlogP: 2.7323	Reactive groups: 0

Topological Properties
Globularity: 0.0299819	Sterimol/B1: 3.20026	Sterimol/B2: 3.31967	Sterimol/B3: 3.80622
Sterimol/B4: 4.02707	Sterimol/L: 18.2318

Surface and Volume Properties
Accessible surface: 547.717	Positive charged surface: 295.325	Negative charged surface: 252.392	Volume: 278.25
Hydrophobic surface: 458.473	Hydrophilic surface: 89.244

Pharmacophoric Properties
Hydrogen bond donors: 1	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.