MMsINC Database Search


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MMsINC code: MMs03094244

Type: Neutral
Formula: C₁₇H₁₂OS₂

SMILES:

s1c(ccc1C(=O)\C=C\c1ccccc1)-c1sccc1

InChI:

InChI=1/C17H12OS2/c18-14(9-8-13-5-2-1-3-6-13)15-10-11-17(20-15)16-7-4-12-19-16/h1-12H/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5476 kcal/mol

Physical Properties
Molecular Weight: 296.414 g/mol	logS: -5.78791	SlogP: 5.3727	Reactive groups: 1

Topological Properties
Globularity: 2.17815e-07	Sterimol/B1: 2.19036	Sterimol/B2: 2.19422	Sterimol/B3: 2.91323
Sterimol/B4: 6.88406	Sterimol/L: 17.9205

Surface and Volume Properties
Accessible surface: 538.872	Positive charged surface: 226.165	Negative charged surface: 312.707	Volume: 278.75
Hydrophobic surface: 502.145	Hydrophilic surface: 36.727

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.