MMsINC Database Search


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MMsINC code: MMs00286331

Type: Neutral
Formula: C₁₇H₁₂S₂

SMILES:

S1C(=CC(=CC1=S)c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H12S2/c18-17-12-15(13-7-3-1-4-8-13)11-16(19-17)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)=84.5804 kcal/mol

Physical Properties
Molecular Weight: 280.415 g/mol	logS: -6.39872	SlogP: 5.1853	Reactive groups: 0

Topological Properties
Globularity: 0.0524203	Sterimol/B1: 2.38149	Sterimol/B2: 3.2851	Sterimol/B3: 3.49356
Sterimol/B4: 9.44687	Sterimol/L: 14.3349

Surface and Volume Properties
Accessible surface: 508.719	Positive charged surface: 221.244	Negative charged surface: 287.476	Volume: 270.5
Hydrophobic surface: 397.305	Hydrophilic surface: 111.414

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.