MMsINC Database Search


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MMsINC code: MMs02792217

Type: Neutral
Formula: C₁₄H₁₂O₂S

SMILES:

SCc1cc(ccc1)-c1ccc(OC=O)cc1

InChI:

InChI=1/C14H12O2S/c15-10-16-14-6-4-12(5-7-14)13-3-1-2-11(8-13)9-17/h1-8,10,17H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2184 kcal/mol

Physical Properties
Molecular Weight: 244.314 g/mol	logS: -5.01572	SlogP: 3.585	Reactive groups: 1

Topological Properties
Globularity: 0.0146804	Sterimol/B1: 2.33022	Sterimol/B2: 2.53626	Sterimol/B3: 3.5706
Sterimol/B4: 6.51114	Sterimol/L: 15.4317

Surface and Volume Properties
Accessible surface: 465.445	Positive charged surface: 225.27	Negative charged surface: 229.104	Volume: 232.625
Hydrophobic surface: 319.231	Hydrophilic surface: 146.214

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.