MMsINC Database Search


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

MMsINC code: MMs02260874

Type: Neutral
Formula: C₁₆H₁₈S₂

SMILES:

S(SC(C)c1ccccc1)C(C)c1ccccc1

InChI:

InChI=1/C16H18S2/c1-13(15-9-5-3-6-10-15)17-18-14(2)16-11-7-4-8-12-16/h3-14H,1-2H3/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2638 kcal/mol

Physical Properties
Molecular Weight: 274.452 g/mol	logS: -5.87644	SlogP: 6.0812	Reactive groups: 1

Topological Properties
Globularity: 0.106656	Sterimol/B1: 2.09854	Sterimol/B2: 3.02182	Sterimol/B3: 4.78015
Sterimol/B4: 6.45466	Sterimol/L: 16.303

Surface and Volume Properties
Accessible surface: 529.834	Positive charged surface: 282.373	Negative charged surface: 247.461	Volume: 279.75
Hydrophobic surface: 445.745	Hydrophilic surface: 84.089

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.