MMsINC Database Search


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

MMsINC code: MMs02559830

Type: Neutral
Formula: C₁₆H₁₂N₂OS₂

SMILES:

S1\C(=C\c2ccc(cc2)C)\C(=O)N(c2cccnc2)C1=S

InChI:

InChI=1/C16H12N2OS2/c1-11-4-6-12(7-5-11)9-14-15(19)18(16(20)21-14)13-3-2-8-17-10-13/h2-10H,1H3/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2864 kcal/mol

Physical Properties
Molecular Weight: 312.417 g/mol	logS: -5.27759	SlogP: 3.79582	Reactive groups: 0

Topological Properties
Globularity: 0.0788766	Sterimol/B1: 2.40439	Sterimol/B2: 3.42719	Sterimol/B3: 3.72566
Sterimol/B4: 7.71699	Sterimol/L: 13.7445

Surface and Volume Properties
Accessible surface: 529.598	Positive charged surface: 275.433	Negative charged surface: 254.164	Volume: 284.375
Hydrophobic surface: 386.45	Hydrophilic surface: 143.148

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.