MMsINC Database Search


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MMsINC code: MMs00219247

Type: Neutral
Formula: C₂₅H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(NC(=O)CC(c2ccccc2)c2ccccc2)cc1

InChI:

InChI=1/C25H26N2O4S/c28-25(19-24(20-7-3-1-4-8-20)21-9-5-2-6-10-21)26-22-11-13-23(14-12-22)32(29,30)27-15-17-31-18-16-27/h1-14,24H,15-19H2,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.911 kcal/mol

Physical Properties
Molecular Weight: 450.559 g/mol	logS: -5.14576	SlogP: 3.8682	Reactive groups: 0

Topological Properties
Globularity: 0.0721362	Sterimol/B1: 2.55018	Sterimol/B2: 4.17999	Sterimol/B3: 4.21216
Sterimol/B4: 7.9987	Sterimol/L: 20.3647

Surface and Volume Properties
Accessible surface: 735.42	Positive charged surface: 459.43	Negative charged surface: 275.989	Volume: 422
Hydrophobic surface: 639.273	Hydrophilic surface: 96.147

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.