MMsINC Database Search


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MMsINC code: MMs01983888

Type: Neutral
Formula: C₁₉H₁₈N₂O₃S

SMILES:

S1\C(\NC(=O)C1CC(=O)c1ccccc1)=N\c1ccc(OCC)cc1

InChI:

InChI=1/C19H18N2O3S/c1-2-24-15-10-8-14(9-11-15)20-19-21-18(23)17(25-19)12-16(22)13-6-4-3-5-7-13/h3-11,17H,2,12H2,1H3,(H,20,21,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7844 kcal/mol

Physical Properties
Molecular Weight: 354.43 g/mol	logS: -5.62449	SlogP: 3.5774	Reactive groups: 0

Topological Properties
Globularity: 0.0272902	Sterimol/B1: 2.94296	Sterimol/B2: 3.03572	Sterimol/B3: 4.16539
Sterimol/B4: 6.63721	Sterimol/L: 20.1682

Surface and Volume Properties
Accessible surface: 627.208	Positive charged surface: 346.857	Negative charged surface: 280.351	Volume: 330.625
Hydrophobic surface: 459.66	Hydrophilic surface: 167.548

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.