MMsINC Database Search


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MMsINC code: MMs02027574

Type: Neutral
Formula: C₁₃H₁₀OS₂

SMILES:

s1cccc1C(=S)CC(=O)c1ccccc1

InChI:

InChI=1/C13H10OS2/c14-11(10-5-2-1-3-6-10)9-12(15)13-7-4-8-16-13/h1-8H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5343 kcal/mol

Physical Properties
Molecular Weight: 246.354 g/mol	logS: -4.73091	SlogP: 3.7391	Reactive groups: 0

Topological Properties
Globularity: 0.0129987	Sterimol/B1: 2.55715	Sterimol/B2: 3.02404	Sterimol/B3: 3.37054
Sterimol/B4: 5.60622	Sterimol/L: 14.8242

Surface and Volume Properties
Accessible surface: 455.204	Positive charged surface: 194.351	Negative charged surface: 260.852	Volume: 227
Hydrophobic surface: 375.735	Hydrophilic surface: 79.469

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.