MMsINC Database Search


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MMsINC code: MMs01466155

Type: Neutral
Formula: C₂₄H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N(C)c1ccccc1)c1ccc(cc1)C(OCC(=O)Nc1c(cccc1C)C)=O

InChI:

InChI=1/C24H24N2O5S/c1-17-8-7-9-18(2)23(17)25-22(27)16-31-24(28)19-12-14-21(15-13-19)32(29,30)26(3)20-10-5-4-6-11-20/h4-15H,16H2,1-3H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.754 kcal/mol

Physical Properties
Molecular Weight: 452.531 g/mol	logS: -5.8214	SlogP: 3.92404	Reactive groups: 0

Topological Properties
Globularity: 0.0493463	Sterimol/B1: 2.82515	Sterimol/B2: 3.32708	Sterimol/B3: 6.31925
Sterimol/B4: 6.40914	Sterimol/L: 21.558

Surface and Volume Properties
Accessible surface: 736.463	Positive charged surface: 429.081	Negative charged surface: 307.382	Volume: 419
Hydrophobic surface: 617.878	Hydrophilic surface: 118.585

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.