MMsINC Database Search


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MMsINC code: MMs02014112

Type: Neutral
Formula: C₂₁H₁₆N₂O₃S

SMILES:

s1c(cc(NC(=O)c2ccc(cc2)C#N)c1C(OCC)=O)-c1ccccc1

InChI:

InChI=1/C21H16N2O3S/c1-2-26-21(25)19-17(12-18(27-19)15-6-4-3-5-7-15)23-20(24)16-10-8-14(13-22)9-11-16/h3-12H,2H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1132 kcal/mol

Physical Properties
Molecular Weight: 376.436 g/mol	logS: -6.61659	SlogP: 4.71578	Reactive groups: 0

Topological Properties
Globularity: 0.00546802	Sterimol/B1: 2.39986	Sterimol/B2: 2.40935	Sterimol/B3: 2.46944
Sterimol/B4: 12.4953	Sterimol/L: 18.8193

Surface and Volume Properties
Accessible surface: 649.721	Positive charged surface: 340.974	Negative charged surface: 308.747	Volume: 347.875
Hydrophobic surface: 489.145	Hydrophilic surface: 160.576

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.