MMsINC Database Search


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MMsINC code: MMs00281698

Type: Neutral
Formula: C₂₁H₂₈N₂O₅S

SMILES:

S(=O)(=O)(N(CC(=O)NCCCOC)c1ccc(cc1)C)c1ccc(OCC)cc1

InChI:

InChI=1/C21H28N2O5S/c1-4-28-19-10-12-20(13-11-19)29(25,26)23(18-8-6-17(2)7-9-18)16-21(24)22-14-5-15-27-3/h6-13H,4-5,14-16H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6328 kcal/mol

Physical Properties
Molecular Weight: 420.53 g/mol	logS: -4.49079	SlogP: 2.74172	Reactive groups: 0

Topological Properties
Globularity: 0.0574538	Sterimol/B1: 2.54333	Sterimol/B2: 2.88709	Sterimol/B3: 5.4554
Sterimol/B4: 11.9379	Sterimol/L: 20.6488

Surface and Volume Properties
Accessible surface: 746.467	Positive charged surface: 519.98	Negative charged surface: 226.487	Volume: 402.75
Hydrophobic surface: 620.869	Hydrophilic surface: 125.598

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.