MMsINC Database Search


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MMsINC code: MMs01729878

Type: Neutral
Formula: C₁₉H₁₆N₂O₂S

SMILES:

S1\C(=C\C=C\c2ccccc2)\C(=O)N=C1N(C)c1ccc(O)cc1

InChI:

InChI=1/C19H16N2O2S/c1-21(15-10-12-16(22)13-11-15)19-20-18(23)17(24-19)9-5-8-14-6-3-2-4-7-14/h2-13,22H,1H3/b8-5+,17-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5408 kcal/mol

Physical Properties
Molecular Weight: 336.415 g/mol	logS: -5.36062	SlogP: 4.0551	Reactive groups: 0

Topological Properties
Globularity: 0.0201537	Sterimol/B1: 2.01826	Sterimol/B2: 2.92921	Sterimol/B3: 3.92624
Sterimol/B4: 7.31231	Sterimol/L: 20.1072

Surface and Volume Properties
Accessible surface: 605.689	Positive charged surface: 337.479	Negative charged surface: 268.209	Volume: 319.75
Hydrophobic surface: 465.76	Hydrophilic surface: 139.929

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.