MMsINC Database Search


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MMsINC code: MMs02777427

Type: Neutral
Formula: C₂₃H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)CC(=O)Nc1cc(ccc1)C(=O)C)c1ccccc1

InChI:

InChI=1/C23H22N2O4S/c1-18(26)20-11-8-12-21(15-20)24-23(27)17-25(16-19-9-4-2-5-10-19)30(28,29)22-13-6-3-7-14-22/h2-15H,16-17H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.846 kcal/mol

Physical Properties
Molecular Weight: 422.505 g/mol	logS: -5.37504	SlogP: 3.9852	Reactive groups: 0

Topological Properties
Globularity: 0.0598966	Sterimol/B1: 2.44064	Sterimol/B2: 5.20282	Sterimol/B3: 5.97181
Sterimol/B4: 6.04069	Sterimol/L: 17.6195

Surface and Volume Properties
Accessible surface: 647.454	Positive charged surface: 365.276	Negative charged surface: 282.178	Volume: 394.375
Hydrophobic surface: 542.284	Hydrophilic surface: 105.17

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.