MMsINC Database Search


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MMsINC code: MMs02295674

Type: Neutral
Formula: C₁₄H₁₆OS

SMILES:

s1c2c(cc1C1(O)CCCCC1)cccc2

InChI:

InChI=1/C14H16OS/c15-14(8-4-1-5-9-14)13-10-11-6-2-3-7-12(11)16-13/h2-3,6-7,10,15H,1,4-5,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0674 kcal/mol

Physical Properties
Molecular Weight: 232.347 g/mol	logS: -4.28039	SlogP: 4.3645	Reactive groups: 0

Topological Properties
Globularity: 0.0734252	Sterimol/B1: 3.14617	Sterimol/B2: 3.19034	Sterimol/B3: 3.39833
Sterimol/B4: 4.61746	Sterimol/L: 13.9896

Surface and Volume Properties
Accessible surface: 444.233	Positive charged surface: 268.139	Negative charged surface: 170.559	Volume: 230.5
Hydrophobic surface: 417.133	Hydrophilic surface: 27.1

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.