MMsINC Database Search


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MMsINC code: MMs03250955

Type: Neutral
Formula: C₁₁H₁₀OS

SMILES:

S(=O)(C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C11H10OS/c1-13(12)11-7-6-9-4-2-3-5-10(9)8-11/h2-8H,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.265 kcal/mol

Physical Properties
Molecular Weight: 190.266 g/mol	logS: -3.55293	SlogP: 2.5772	Reactive groups: 0

Topological Properties
Globularity: 0.0568886	Sterimol/B1: 2.03067	Sterimol/B2: 3.84587	Sterimol/B3: 4.00694
Sterimol/B4: 4.60479	Sterimol/L: 12.3846

Surface and Volume Properties
Accessible surface: 382.293	Positive charged surface: 206.168	Negative charged surface: 165.364	Volume: 184
Hydrophobic surface: 329.498	Hydrophilic surface: 52.795

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.