MMsINC Database Search


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

MMsINC code: MMs02662451

Type: Neutral
Formula: C₁₅H₁₆S₂

SMILES:

S(C)c1ccc(cc1)Cc1ccc(SC)cc1

InChI:

InChI=1/C15H16S2/c1-16-14-7-3-12(4-8-14)11-13-5-9-15(17-2)10-6-13/h3-10H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9358 kcal/mol

Physical Properties
Molecular Weight: 260.425 g/mol	logS: -5.54406	SlogP: 4.72117	Reactive groups: 0

Topological Properties
Globularity: 0.140519	Sterimol/B1: 2.12904	Sterimol/B2: 3.91228	Sterimol/B3: 4.83932
Sterimol/B4: 5.84107	Sterimol/L: 15.813

Surface and Volume Properties
Accessible surface: 500.272	Positive charged surface: 259.534	Negative charged surface: 240.738	Volume: 260.875
Hydrophobic surface: 415.178	Hydrophilic surface: 85.094

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