MMsINC Database Search


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MMsINC code: MMs01496013

Type: Neutral
Formula: C₂₂H₂₈N₂O₅S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(ccc1C)C(OCC(=O)NCCc1ccccc1)=O

InChI:

InChI=1/C22H28N2O5S/c1-4-24(5-2)30(27,28)20-15-19(12-11-17(20)3)22(26)29-16-21(25)23-14-13-18-9-7-6-8-10-18/h6-12,15H,4-5,13-14,16H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4313 kcal/mol

Physical Properties
Molecular Weight: 432.541 g/mol	logS: -4.497	SlogP: 2.54119	Reactive groups: 0

Topological Properties
Globularity: 0.0393446	Sterimol/B1: 2.52069	Sterimol/B2: 2.86448	Sterimol/B3: 6.01587
Sterimol/B4: 7.66326	Sterimol/L: 21.7593

Surface and Volume Properties
Accessible surface: 743.671	Positive charged surface: 461.656	Negative charged surface: 282.015	Volume: 413.625
Hydrophobic surface: 573.06	Hydrophilic surface: 170.611

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.