MMsINC Database Search


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MMsINC code: MMs02138087

Type: Neutral
Formula: C₁₅H₁₄O₂S

SMILES:

s1cccc1C(=O)C(CC(=O)c1ccccc1)C

InChI:

InChI=1/C15H14O2S/c1-11(15(17)14-8-5-9-18-14)10-13(16)12-6-3-2-4-7-12/h2-9,11H,10H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.578 kcal/mol

Physical Properties
Molecular Weight: 258.341 g/mol	logS: -3.56132	SlogP: 3.8399	Reactive groups: 0

Topological Properties
Globularity: 0.0446311	Sterimol/B1: 2.34938	Sterimol/B2: 2.40751	Sterimol/B3: 4.52675
Sterimol/B4: 5.39345	Sterimol/L: 16.055

Surface and Volume Properties
Accessible surface: 484.096	Positive charged surface: 238.169	Negative charged surface: 245.927	Volume: 249.375
Hydrophobic surface: 413.08	Hydrophilic surface: 71.016

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.