MMsINC Database Search


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MMsINC code: MMs02355372

Type: Neutral
Formula: C₁₆H₁₈S₂

SMILES:

S(Cc1ccccc1)CCSCc1ccccc1

InChI:

InChI=1/C16H18S2/c1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h1-10H,11-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1129 kcal/mol

Physical Properties
Molecular Weight: 274.452 g/mol	logS: -5.1101	SlogP: 5.386	Reactive groups: 0

Topological Properties
Globularity: 0.0247392	Sterimol/B1: 2.56832	Sterimol/B2: 3.61754	Sterimol/B3: 3.61836
Sterimol/B4: 3.67537	Sterimol/L: 19.631

Surface and Volume Properties
Accessible surface: 563.975	Positive charged surface: 327.797	Negative charged surface: 236.178	Volume: 282.625
Hydrophobic surface: 497.728	Hydrophilic surface: 66.247

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

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Ions/Tautomers related molecules: no related molecules available.