MMsINC Database Search


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MMsINC code: MMs03615428

Type: Neutral
Formula: C₂₁H₂₈N₂O₅S

SMILES:

S(=O)(=O)(Nc1ccc(OCC)cc1)c1ccc(OCC(=O)NCCC(C)C)cc1

InChI:

InChI=1/C21H28N2O5S/c1-4-27-18-7-5-17(6-8-18)23-29(25,26)20-11-9-19(10-12-20)28-15-21(24)22-14-13-16(2)3/h5-12,16,23H,4,13-15H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6892 kcal/mol

Physical Properties
Molecular Weight: 420.53 g/mol	logS: -5.20668	SlogP: 3.4272	Reactive groups: 0

Topological Properties
Globularity: 0.0418707	Sterimol/B1: 2.07558	Sterimol/B2: 3.73457	Sterimol/B3: 4.40767
Sterimol/B4: 10.9534	Sterimol/L: 21.1539

Surface and Volume Properties
Accessible surface: 743.423	Positive charged surface: 481.642	Negative charged surface: 261.782	Volume: 399.125
Hydrophobic surface: 529.809	Hydrophilic surface: 213.614

Pharmacophoric Properties
Hydrogen bond donors: 2	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.