MMsINC Database Search


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MMsINC code: MMs01749562

Type: Neutral
Formula: C₁₉H₁₂O₂S

SMILES:

S\1c2c(cccc2)C(=O)/C/1=C/c1c2c(ccc1O)cccc2

InChI:

InChI=1/C19H12O2S/c20-16-10-9-12-5-1-2-6-13(12)15(16)11-18-19(21)14-7-3-4-8-17(14)22-18/h1-11,20H/b18-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.178 kcal/mol

Physical Properties
Molecular Weight: 304.369 g/mol	logS: -6.11952	SlogP: 4.8749	Reactive groups: 1

Topological Properties
Globularity: 0.0636396	Sterimol/B1: 2.36836	Sterimol/B2: 3.42479	Sterimol/B3: 4.51542
Sterimol/B4: 6.27457	Sterimol/L: 15.6073

Surface and Volume Properties
Accessible surface: 519.47	Positive charged surface: 264.942	Negative charged surface: 243.457	Volume: 282.875
Hydrophobic surface: 419.771	Hydrophilic surface: 99.699

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.