MMsINC Database Search


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MMsINC code: MMs02660509

Type: Neutral
Formula: C₁₂H₈OS₂

SMILES:

S1Cc2c(cccc2)C(=O)c2sccc12

InChI:

InChI=1/C12H8OS2/c13-11-9-4-2-1-3-8(9)7-15-10-5-6-14-12(10)11/h1-6H,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7154 kcal/mol

Physical Properties
Molecular Weight: 232.327 g/mol	logS: -4.40816	SlogP: 3.8512	Reactive groups: 0

Topological Properties
Globularity: 0.0449017	Sterimol/B1: 2.37424	Sterimol/B2: 3.43425	Sterimol/B3: 4.01543
Sterimol/B4: 4.29508	Sterimol/L: 12.7055

Surface and Volume Properties
Accessible surface: 397.862	Positive charged surface: 171.234	Negative charged surface: 226.627	Volume: 203
Hydrophobic surface: 322.692	Hydrophilic surface: 75.17

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.