MMsINC Database Search


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

MMsINC code: MMs01714701

Type: Neutral
Formula: C₁₄H₁₄OS₂

SMILES:

S1CCSC1=CC(=O)C1CC1c1ccccc1

InChI:

InChI=1/C14H14OS2/c15-13(9-14-16-6-7-17-14)12-8-11(12)10-4-2-1-3-5-10/h1-5,9,11-12H,6-8H2/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9453 kcal/mol

Physical Properties
Molecular Weight: 262.397 g/mol	logS: -4.49284	SlogP: 3.6806	Reactive groups: 1

Topological Properties
Globularity: 0.121049	Sterimol/B1: 2.56228	Sterimol/B2: 3.42106	Sterimol/B3: 3.5874
Sterimol/B4: 7.48376	Sterimol/L: 12.4044

Surface and Volume Properties
Accessible surface: 475.395	Positive charged surface: 293.228	Negative charged surface: 182.167	Volume: 247.375
Hydrophobic surface: 374.914	Hydrophilic surface: 100.481

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.