MMsINC Database Search


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MMsINC code: MMs02099189

Type: Neutral
Formula: C₁₁H₁₀OS

SMILES:

s1c(ccc1CO)-c1ccccc1

InChI:

InChI=1/C11H10OS/c12-8-10-6-7-11(13-10)9-4-2-1-3-5-9/h1-7,12H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8418 kcal/mol

Physical Properties
Molecular Weight: 190.266 g/mol	logS: -3.35775	SlogP: 3.1738	Reactive groups: 0

Topological Properties
Globularity: 0.0157697	Sterimol/B1: 2.4242	Sterimol/B2: 2.77435	Sterimol/B3: 3.59039
Sterimol/B4: 4.04428	Sterimol/L: 13.4905

Surface and Volume Properties
Accessible surface: 394.298	Positive charged surface: 204.606	Negative charged surface: 189.692	Volume: 187
Hydrophobic surface: 331.001	Hydrophilic surface: 63.297

Pharmacophoric Properties
Hydrogen bond donors: 1	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.