MMsINC Database Search


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MMsINC code: MMs02791363

Type: Neutral
Formula: C₁₅H₁₄O₂S

SMILES:

SCCc1cc(ccc1)-c1ccccc1OC=O

InChI:

InChI=1/C15H14O2S/c16-11-17-15-7-2-1-6-14(15)13-5-3-4-12(10-13)8-9-18/h1-7,10-11,18H,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9545 kcal/mol

Physical Properties
Molecular Weight: 258.341 g/mol	logS: -5.07719	SlogP: 3.36107	Reactive groups: 1

Topological Properties
Globularity: 0.136935	Sterimol/B1: 2.48242	Sterimol/B2: 2.95306	Sterimol/B3: 4.6034
Sterimol/B4: 7.36289	Sterimol/L: 14.0558

Surface and Volume Properties
Accessible surface: 494.799	Positive charged surface: 266.524	Negative charged surface: 223.726	Volume: 249.5
Hydrophobic surface: 363.521	Hydrophilic surface: 131.278

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.