MMsINC Database Search


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MMsINC code: MMs00112456

Type: Neutral
Formula: C₁₆H₁₂S₂

SMILES:

S1\C(\SC=C1c1ccccc1)=C\c1ccccc1

InChI:

InChI=1/C16H12S2/c1-3-7-13(8-4-1)11-16-17-12-15(18-16)14-9-5-2-6-10-14/h1-12H/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9749 kcal/mol

Physical Properties
Molecular Weight: 268.404 g/mol	logS: -5.03297	SlogP: 5.4636	Reactive groups: 0

Topological Properties
Globularity: 0.0073396	Sterimol/B1: 2.50549	Sterimol/B2: 2.58652	Sterimol/B3: 3.14976
Sterimol/B4: 4.70105	Sterimol/L: 16.6617

Surface and Volume Properties
Accessible surface: 488.419	Positive charged surface: 226.046	Negative charged surface: 262.373	Volume: 257.625
Hydrophobic surface: 423.714	Hydrophilic surface: 64.705

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.