MMsINC Database Search


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MMsINC code: MMs03755042

Type: Neutral
Formula: C₁₅H₁₅NO₂S

SMILES:

s1cccc1\C=C(/CNCc1ccccc1)\C(O)=O

InChI:

InChI=1/C15H15NO2S/c17-15(18)13(9-14-7-4-8-19-14)11-16-10-12-5-2-1-3-6-12/h1-9,16H,10-11H2,(H,17,18)/b13-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8385 kcal/mol

Physical Properties
Molecular Weight: 273.356 g/mol	logS: -3.2112	SlogP: 3.2723	Reactive groups: 0

Topological Properties
Globularity: 0.0789332	Sterimol/B1: 2.33695	Sterimol/B2: 3.33471	Sterimol/B3: 4.81976
Sterimol/B4: 5.56959	Sterimol/L: 16.1323

Surface and Volume Properties
Accessible surface: 521.43	Positive charged surface: 292.146	Negative charged surface: 229.284	Volume: 262.25
Hydrophobic surface: 428.929	Hydrophilic surface: 92.501

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.