MMsINC Database Search


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MMsINC code: MMs00190458

Type: Neutral
Formula: C₁₉H₁₆N₂O₃S

SMILES:

s1cc(-c2ccccc2)c(C(OCC)=O)c1NC(=O)c1cccnc1

InChI:

InChI=1/C19H16N2O3S/c1-2-24-19(23)16-15(13-7-4-3-5-8-13)12-25-18(16)21-17(22)14-9-6-10-20-11-14/h3-12H,2H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6814 kcal/mol

Physical Properties
Molecular Weight: 352.414 g/mol	logS: -5.19706	SlogP: 4.2391	Reactive groups: 0

Topological Properties
Globularity: 0.0541515	Sterimol/B1: 2.10762	Sterimol/B2: 2.5148	Sterimol/B3: 4.92182
Sterimol/B4: 9.10083	Sterimol/L: 17.4124

Surface and Volume Properties
Accessible surface: 601.578	Positive charged surface: 347.657	Negative charged surface: 253.921	Volume: 324.125
Hydrophobic surface: 505.395	Hydrophilic surface: 96.183

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.