MMsINC Database Search


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MMsINC code: MMs02350627

Type: Neutral
Formula: C₁₆H₁₆S₂

SMILES:

S(\C=C\SCc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C16H16S2/c1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h1-12H,13-14H2/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0454 kcal/mol

Physical Properties
Molecular Weight: 272.436 g/mol	logS: -5.14942	SlogP: 5.8572	Reactive groups: 0

Topological Properties
Globularity: 0.0221235	Sterimol/B1: 2.55274	Sterimol/B2: 3.56914	Sterimol/B3: 3.61744
Sterimol/B4: 3.61807	Sterimol/L: 19.5857

Surface and Volume Properties
Accessible surface: 556.882	Positive charged surface: 288.743	Negative charged surface: 268.139	Volume: 277.375
Hydrophobic surface: 487.894	Hydrophilic surface: 68.988

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.