MMsINC Database Search


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MMsINC code: MMs03367092

Type: Neutral
Formula: C₁₉H₁₄O₂S

SMILES:

s1cccc1\C=C(/C(O)=O)\c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C19H14O2S/c20-19(21)18(13-17-7-4-12-22-17)16-10-8-15(9-11-16)14-5-2-1-3-6-14/h1-13H,(H,20,21)/b18-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.387 kcal/mol

Physical Properties
Molecular Weight: 306.385 g/mol	logS: -5.87064	SlogP: 5.0403	Reactive groups: 0

Topological Properties
Globularity: 0.110836	Sterimol/B1: 3.52612	Sterimol/B2: 3.63406	Sterimol/B3: 5.31272
Sterimol/B4: 6.34974	Sterimol/L: 14.6933

Surface and Volume Properties
Accessible surface: 530.442	Positive charged surface: 264.555	Negative charged surface: 257.551	Volume: 289.875
Hydrophobic surface: 438.766	Hydrophilic surface: 91.676

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03367093
PUBCHEM-ZINC05738440