MMsINC Database Search


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MMsINC code: MMs02751165

Type: Neutral
Formula: C₂₁H₂₀N₂O₃S

SMILES:

S(=O)(=O)(Nc1ccccc1)c1cc(cc(C)c1C)C(=O)Nc1ccccc1

InChI:

InChI=1/C21H20N2O3S/c1-15-13-17(21(24)22-18-9-5-3-6-10-18)14-20(16(15)2)27(25,26)23-19-11-7-4-8-12-19/h3-14,23H,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2617 kcal/mol

Physical Properties
Molecular Weight: 380.468 g/mol	logS: -5.6511	SlogP: 4.35654	Reactive groups: 0

Topological Properties
Globularity: 0.140584	Sterimol/B1: 2.37166	Sterimol/B2: 3.47358	Sterimol/B3: 5.77534
Sterimol/B4: 9.63463	Sterimol/L: 15.6127

Surface and Volume Properties
Accessible surface: 625.415	Positive charged surface: 332.081	Negative charged surface: 293.333	Volume: 353.625
Hydrophobic surface: 517.298	Hydrophilic surface: 108.117

Pharmacophoric Properties
Hydrogen bond donors: 2	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.