MMsINC Database Search


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MMsINC code: MMs03167333

Type: Neutral
Formula: C₁₂H₁₂OS

SMILES:

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

InChI:

InChI=1/C12H12OS/c1-2-14(13)12-8-7-10-5-3-4-6-11(10)9-12/h3-9H,2H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3423 kcal/mol

Physical Properties
Molecular Weight: 204.293 g/mol	logS: -3.88014	SlogP: 2.9673	Reactive groups: 0

Topological Properties
Globularity: 0.0439741	Sterimol/B1: 2.45451	Sterimol/B2: 3.5621	Sterimol/B3: 3.65842
Sterimol/B4: 4.86417	Sterimol/L: 13.3107

Surface and Volume Properties
Accessible surface: 405.945	Positive charged surface: 240.299	Negative charged surface: 155.234	Volume: 200.25
Hydrophobic surface: 339.15	Hydrophilic surface: 66.795

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.