MMsINC Database Search


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MMsINC code: MMs01414094

Type: Neutral
Formula: C₂₃H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N(CC)c1ccccc1)c1ccc(cc1)C(=O)NCc1cc(OC)ccc1

InChI:

InChI=1/C23H24N2O4S/c1-3-25(20-9-5-4-6-10-20)30(27,28)22-14-12-19(13-15-22)23(26)24-17-18-8-7-11-21(16-18)29-2/h4-16H,3,17H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.956 kcal/mol

Physical Properties
Molecular Weight: 424.521 g/mol	logS: -5.41392	SlogP: 4.1068	Reactive groups: 0

Topological Properties
Globularity: 0.0585958	Sterimol/B1: 2.44626	Sterimol/B2: 3.33333	Sterimol/B3: 5.59541
Sterimol/B4: 7.26504	Sterimol/L: 20.7998

Surface and Volume Properties
Accessible surface: 700.152	Positive charged surface: 412.991	Negative charged surface: 287.161	Volume: 400.875
Hydrophobic surface: 566.505	Hydrophilic surface: 133.647

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.