MMsINC Database Search


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MMsINC code: MMs02508096

Type: Neutral
Formula: C₁₁H₈OS₂

SMILES:

s1cccc1\C=C\C(=O)c1ccsc1

InChI:

InChI=1/C11H8OS2/c12-11(9-5-7-13-8-9)4-3-10-2-1-6-14-10/h1-8H/b4-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1406 kcal/mol

Physical Properties
Molecular Weight: 220.316 g/mol	logS: -3.42393	SlogP: 3.7057	Reactive groups: 1

Topological Properties
Globularity: 5.25608e-07	Sterimol/B1: 2.18477	Sterimol/B2: 2.186	Sterimol/B3: 3.7653
Sterimol/B4: 4.12908	Sterimol/L: 14.5187

Surface and Volume Properties
Accessible surface: 415.981	Positive charged surface: 141.043	Negative charged surface: 274.938	Volume: 200.375
Hydrophobic surface: 378.989	Hydrophilic surface: 36.992

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.