MMsINC Database Search


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MMsINC code: MMs03542125

Type: Neutral
Formula: C₁₆H₁₂S₂

SMILES:

S1SC(=CC=C1c1ccccc1)c1ccccc1

InChI:

InChI=1/C16H12S2/c1-3-7-13(8-4-1)15-11-12-16(18-17-15)14-9-5-2-6-10-14/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3866 kcal/mol

Physical Properties
Molecular Weight: 268.404 g/mol	logS: -6.5136	SlogP: 5.4636	Reactive groups: 1

Topological Properties
Globularity: 0.00570232	Sterimol/B1: 2.66152	Sterimol/B2: 2.80892	Sterimol/B3: 3.53373
Sterimol/B4: 4.34573	Sterimol/L: 16.5427

Surface and Volume Properties
Accessible surface: 485.691	Positive charged surface: 211.88	Negative charged surface: 273.811	Volume: 254.75
Hydrophobic surface: 485.691	Hydrophilic surface: 0

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.