MMsINC Database Search


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

MMsINC code: MMs02334594

Type: Neutral
Formula: C₂₁H₂₀S₂

SMILES:

S(C(SCc1ccccc1)c1ccccc1)Cc1ccccc1

InChI:

InChI=1/C21H20S2/c1-4-10-18(11-5-1)16-22-21(20-14-8-3-9-15-20)23-17-19-12-6-2-7-13-19/h1-15,21H,16-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4024 kcal/mol

Physical Properties
Molecular Weight: 336.523 g/mol	logS: -6.75873	SlogP: 7.1803	Reactive groups: 0

Topological Properties
Globularity: 0.106994	Sterimol/B1: 2.70931	Sterimol/B2: 3.61615	Sterimol/B3: 4.06243
Sterimol/B4: 10.7698	Sterimol/L: 16.3828

Surface and Volume Properties
Accessible surface: 638.815	Positive charged surface: 351.558	Negative charged surface: 287.257	Volume: 342.625
Hydrophobic surface: 593.807	Hydrophilic surface: 45.008

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.