MMsINC Database Search


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

MMsINC code: MMs02471628

Type: Neutral
Formula: C₁₆H₁₂N₂OS₂

SMILES:

S1\C(=C/c2c3c(ncc2)cccc3)\C(=O)N(CC=C)C1=S

InChI:

InChI=1/C16H12N2OS2/c1-2-9-18-15(19)14(21-16(18)20)10-11-7-8-17-13-6-4-3-5-12(11)13/h2-8,10H,1,9H2/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1565 kcal/mol

Physical Properties
Molecular Weight: 312.417 g/mol	logS: -5.32272	SlogP: 3.622	Reactive groups: 0

Topological Properties
Globularity: 0.0475898	Sterimol/B1: 3.19154	Sterimol/B2: 3.35755	Sterimol/B3: 3.71936
Sterimol/B4: 6.02199	Sterimol/L: 15.5556

Surface and Volume Properties
Accessible surface: 517.875	Positive charged surface: 255.164	Negative charged surface: 257.032	Volume: 281.625
Hydrophobic surface: 318.855	Hydrophilic surface: 199.02

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.