MMsINC Database Search


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MMsINC code: MMs02151756

Type: Neutral
Formula: C₂₀H₁₈N₂O₃S

SMILES:

s1c(cc(C(OCC)=O)c1NC(=O)Nc1ccccc1)-c1ccccc1

InChI:

InChI=1/C20H18N2O3S/c1-2-25-19(23)16-13-17(14-9-5-3-6-10-14)26-18(16)22-20(24)21-15-11-7-4-8-12-15/h3-13H,2H2,1H3,(H2,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2422 kcal/mol

Physical Properties
Molecular Weight: 366.441 g/mol	logS: -6.32118	SlogP: 5.2358	Reactive groups: 0

Topological Properties
Globularity: 0.0126137	Sterimol/B1: 2.57007	Sterimol/B2: 2.71278	Sterimol/B3: 2.79046
Sterimol/B4: 12.0175	Sterimol/L: 17.1381

Surface and Volume Properties
Accessible surface: 648.9	Positive charged surface: 368.331	Negative charged surface: 280.569	Volume: 341.375
Hydrophobic surface: 544.109	Hydrophilic surface: 104.791

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.