MMsINC Database Search


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MMsINC code: MMs02792587

Type: Neutral
Formula: C₁₆H₁₆O₂S

SMILES:

S(CC)c1ccc(cc1)-c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C16H16O2S/c1-3-19-15-10-8-13(9-11-15)12-4-6-14(7-5-12)16(17)18-2/h4-11H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.898 kcal/mol

Physical Properties
Molecular Weight: 272.368 g/mol	logS: -5.5416	SlogP: 4.2522	Reactive groups: 0

Topological Properties
Globularity: 0.00609413	Sterimol/B1: 2.37436	Sterimol/B2: 2.37737	Sterimol/B3: 3.53152
Sterimol/B4: 4.83045	Sterimol/L: 18.6593

Surface and Volume Properties
Accessible surface: 526.482	Positive charged surface: 304.725	Negative charged surface: 209.828	Volume: 269.625
Hydrophobic surface: 426.512	Hydrophilic surface: 99.97

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.