MMsINC Database Search


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MMsINC code: MMs03249255

Type: Neutral
Formula: C₁₄H₁₄OS

SMILES:

S(=O)(Cc1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C14H14OS/c1-12-7-9-14(10-8-12)16(15)11-13-5-3-2-4-6-13/h2-10H,11H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2517 kcal/mol

Physical Properties
Molecular Weight: 230.331 g/mol	logS: -3.91687	SlogP: 3.56922	Reactive groups: 0

Topological Properties
Globularity: 0.0253967	Sterimol/B1: 2.22966	Sterimol/B2: 3.62501	Sterimol/B3: 3.65883
Sterimol/B4: 3.77212	Sterimol/L: 15.5554

Surface and Volume Properties
Accessible surface: 466.188	Positive charged surface: 267.716	Negative charged surface: 198.472	Volume: 230
Hydrophobic surface: 426.53	Hydrophilic surface: 39.658

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.