MMsINC Database Search


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MMsINC code: MMs00601181

Type: Neutral
Formula: C₁₆H₁₂O₂S

SMILES:

S\1c2c(cccc2)C(=O)/C/1=C/c1cc(ccc1O)C

InChI:

InChI=1/C16H12O2S/c1-10-6-7-13(17)11(8-10)9-15-16(18)12-4-2-3-5-14(12)19-15/h2-9,17H,1H3/b15-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0219 kcal/mol

Physical Properties
Molecular Weight: 268.336 g/mol	logS: -4.71556	SlogP: 4.03012	Reactive groups: 1

Topological Properties
Globularity: 0.0290563	Sterimol/B1: 1.969	Sterimol/B2: 2.52571	Sterimol/B3: 3.21896
Sterimol/B4: 7.34277	Sterimol/L: 14.4886

Surface and Volume Properties
Accessible surface: 481.871	Positive charged surface: 259.507	Negative charged surface: 222.364	Volume: 250.5
Hydrophobic surface: 374.017	Hydrophilic surface: 107.854

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.