MMsINC Database Search


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MMsINC code: MMs02787069

Type: Neutral
Formula: C₂₃H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)c1ccc(cc1)C(=O)Nc1ccc(cc1)C(=O)C)C

InChI:

InChI=1/C23H22N2O4S/c1-17(26)19-8-12-21(13-9-19)24-23(27)20-10-14-22(15-11-20)25(30(2,28)29)16-18-6-4-3-5-7-18/h3-15H,16H2,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.797 kcal/mol

Physical Properties
Molecular Weight: 422.505 g/mol	logS: -5.3486	SlogP: 4.3741	Reactive groups: 0

Topological Properties
Globularity: 0.0414537	Sterimol/B1: 3.30762	Sterimol/B2: 4.0269	Sterimol/B3: 4.13994
Sterimol/B4: 6.30825	Sterimol/L: 20.4148

Surface and Volume Properties
Accessible surface: 672.033	Positive charged surface: 350.449	Negative charged surface: 321.584	Volume: 390.625
Hydrophobic surface: 525.424	Hydrophilic surface: 146.609

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.