MMsINC Database Search


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MMsINC code: MMs02593393

Type: Neutral
Formula: C₁₉H₁₈N₂O₂S

SMILES:

S1\C(=C\c2ccc(OC)cc2)\C(=O)N=C1Nc1ccccc1CC

InChI:

InChI=1/C19H18N2O2S/c1-3-14-6-4-5-7-16(14)20-19-21-18(22)17(24-19)12-13-8-10-15(23-2)11-9-13/h4-12H,3H2,1-2H3,(H,20,21,22)/b17-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.271 kcal/mol

Physical Properties
Molecular Weight: 338.431 g/mol	logS: -5.73536	SlogP: 4.33997	Reactive groups: 0

Topological Properties
Globularity: 0.018678	Sterimol/B1: 2.48304	Sterimol/B2: 2.68938	Sterimol/B3: 3.30881
Sterimol/B4: 8.58389	Sterimol/L: 17.3887

Surface and Volume Properties
Accessible surface: 597.529	Positive charged surface: 351.986	Negative charged surface: 245.543	Volume: 324.75
Hydrophobic surface: 468.645	Hydrophilic surface: 128.884

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.