MMsINC Database Search


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MMsINC code: MMs03367093

Type: Ionized
Formula: C₁₉H₁₃O₂S-

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)/p-1/b18-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2872 kcal/mol

Physical Properties
Molecular Weight: 305.377 g/mol	logS: -6.13109	SlogP: 3.7056	Reactive groups: 0

Topological Properties
Globularity: 0.0597222	Sterimol/B1: 3.26075	Sterimol/B2: 3.5236	Sterimol/B3: 4.64285
Sterimol/B4: 6.37466	Sterimol/L: 15.1997

Surface and Volume Properties
Accessible surface: 543.139	Positive charged surface: 245.664	Negative charged surface: 292.223	Volume: 295
Hydrophobic surface: 458.605	Hydrophilic surface: 84.534

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	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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Parent related molecule:

MMs03367092
PUBCHEM-ZINC05738440