MMsINC Database Search


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MMsINC code: MMs01678796

Type: Neutral
Formula: C₁₉H₁₆N₂O₂S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)\C=C\c1ncccc1)c1ccccc1

InChI:

InChI=1/C19H16N2O2S/c22-24(23,19-10-2-1-3-11-19)21-18-9-6-7-16(15-18)12-13-17-8-4-5-14-20-17/h1-15,21H/b13-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3711 kcal/mol

Physical Properties
Molecular Weight: 336.415 g/mol	logS: -4.18878	SlogP: 4.0528	Reactive groups: 0

Topological Properties
Globularity: 0.107974	Sterimol/B1: 2.55331	Sterimol/B2: 3.06423	Sterimol/B3: 5.53404
Sterimol/B4: 7.62947	Sterimol/L: 15.9207

Surface and Volume Properties
Accessible surface: 581.77	Positive charged surface: 308.622	Negative charged surface: 273.149	Volume: 315.625
Hydrophobic surface: 489.485	Hydrophilic surface: 92.285

Pharmacophoric Properties
Hydrogen bond donors: 1	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.