MMsINC Database Search


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MMsINC code: MMs01373328

Type: Neutral
Formula: C₂₅H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(=O)N(C(c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C25H26N2O4S/c1-26(24(20-9-4-2-5-10-20)21-11-6-3-7-12-21)25(28)22-13-8-14-23(19-22)32(29,30)27-15-17-31-18-16-27/h2-14,19,24H,15-18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.567 kcal/mol

Physical Properties
Molecular Weight: 450.559 g/mol	logS: -5.16586	SlogP: 3.6646	Reactive groups: 0

Topological Properties
Globularity: 0.208761	Sterimol/B1: 3.72491	Sterimol/B2: 4.87389	Sterimol/B3: 5.62652
Sterimol/B4: 7.37526	Sterimol/L: 17.0439

Surface and Volume Properties
Accessible surface: 702.15	Positive charged surface: 435.488	Negative charged surface: 266.663	Volume: 424.25
Hydrophobic surface: 615.376	Hydrophilic surface: 86.774

Pharmacophoric Properties
Hydrogen bond donors: 0	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.