MMsINC Database Search


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MMsINC code: MMs01522780

Type: Neutral
Formula: C₂₃H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N(CC)c1ccccc1)c1ccc(cc1)C(=O)Nc1ccc(OC)cc1OC

InChI:

InChI=1/C23H24N2O5S/c1-4-25(18-8-6-5-7-9-18)31(27,28)20-13-10-17(11-14-20)23(26)24-21-15-12-19(29-2)16-22(21)30-3/h5-16H,4H2,1-3H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.671 kcal/mol

Physical Properties
Molecular Weight: 440.52 g/mol	logS: -5.52026	SlogP: 4.1713	Reactive groups: 0

Topological Properties
Globularity: 0.0657288	Sterimol/B1: 3.15216	Sterimol/B2: 3.90194	Sterimol/B3: 5.22476
Sterimol/B4: 7.46997	Sterimol/L: 20.0926

Surface and Volume Properties
Accessible surface: 708.439	Positive charged surface: 443.23	Negative charged surface: 265.209	Volume: 406.5
Hydrophobic surface: 582.49	Hydrophilic surface: 125.949

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.