MMsINC Database Search


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MMsINC code: MMs01501911

Type: Neutral
Formula: C₂₃H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N(CC=C)c1ccccc1)c1cc(ccc1)C(=O)Nc1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.387 kcal/mol

Physical Properties
Molecular Weight: 422.505 g/mol	logS: -5.6389	SlogP: 4.3288	Reactive groups: 0

Topological Properties
Globularity: 0.0583924	Sterimol/B1: 4.03145	Sterimol/B2: 4.22856	Sterimol/B3: 5.21508
Sterimol/B4: 7.75793	Sterimol/L: 19.8523

Surface and Volume Properties
Accessible surface: 700.466	Positive charged surface: 405.419	Negative charged surface: 295.048	Volume: 395.125
Hydrophobic surface: 557.363	Hydrophilic surface: 143.103

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.