MMsINC Database Search


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MMsINC code: MMs02791861

Type: Neutral
Formula: C₁₄H₁₂O₂S

SMILES:

SCc1cc(ccc1)-c1ccccc1OC=O

InChI:

InChI=1/C14H12O2S/c15-10-16-14-7-2-1-6-13(14)12-5-3-4-11(8-12)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)=81.6876 kcal/mol

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

Topological Properties
Globularity: 0.109354	Sterimol/B1: 2.50096	Sterimol/B2: 2.76308	Sterimol/B3: 4.81929
Sterimol/B4: 7.52796	Sterimol/L: 12.6759

Surface and Volume Properties
Accessible surface: 463.607	Positive charged surface: 244.684	Negative charged surface: 214.374	Volume: 233
Hydrophobic surface: 327.967	Hydrophilic surface: 135.64

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.