MMsINC Database Search


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MMsINC code: MMs03525933

Type: Neutral
Formula: C₁₁H₁₂OS

SMILES:

S(=O)(\C=C\C=C/c1ccccc1)C

InChI:

InChI=1/C11H12OS/c1-13(12)10-6-5-9-11-7-3-2-4-8-11/h2-10H,1H3/b9-5-,10-6+/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.063 kcal/mol

Physical Properties
Molecular Weight: 192.282 g/mol	logS: -2.71093	SlogP: 2.592	Reactive groups: 0

Topological Properties
Globularity: 0.0457378	Sterimol/B1: 2.89405	Sterimol/B2: 3.32683	Sterimol/B3: 3.37146
Sterimol/B4: 5.08984	Sterimol/L: 13.2079

Surface and Volume Properties
Accessible surface: 414.532	Positive charged surface: 229.85	Negative charged surface: 184.682	Volume: 194.75
Hydrophobic surface: 359.971	Hydrophilic surface: 54.561

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.