MMsINC Database Search


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

MMsINC code: MMs00022295

Type: Neutral
Formula: C₁₄H₁₄S₂

SMILES:

S(SCc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C14H14S2/c1-3-7-13(8-4-1)11-15-16-12-14-9-5-2-6-10-14/h1-10H,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2281 kcal/mol

Physical Properties
Molecular Weight: 246.398 g/mol	logS: -5.22202	SlogP: 5.301	Reactive groups: 1

Topological Properties
Globularity: 0.0490128	Sterimol/B1: 2.35115	Sterimol/B2: 3.28795	Sterimol/B3: 3.69104
Sterimol/B4: 4.52664	Sterimol/L: 15.0366

Surface and Volume Properties
Accessible surface: 475.354	Positive charged surface: 252.567	Negative charged surface: 222.787	Volume: 245.25
Hydrophobic surface: 404.638	Hydrophilic surface: 70.716

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.