MMsINC Database Search


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MMsINC code: MMs01459695

Type: Neutral
Formula: C₂₂H₂₈N₂O₆S

SMILES:

S(=O)(=O)(N(C)c1ccc(OC)cc1)c1cc(ccc1)C(OCC(=O)NC(CC)CC)=O

InChI:

InChI=1/C22H28N2O6S/c1-5-17(6-2)23-21(25)15-30-22(26)16-8-7-9-20(14-16)31(27,28)24(3)18-10-12-19(29-4)13-11-18/h7-14,17H,5-6,15H2,1-4H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2427 kcal/mol

Physical Properties
Molecular Weight: 448.54 g/mol	logS: -4.78494	SlogP: 2.9819	Reactive groups: 0

Topological Properties
Globularity: 0.0389083	Sterimol/B1: 3.17598	Sterimol/B2: 3.97693	Sterimol/B3: 5.22063
Sterimol/B4: 6.24314	Sterimol/L: 22.8138

Surface and Volume Properties
Accessible surface: 760.78	Positive charged surface: 507.816	Negative charged surface: 252.965	Volume: 420.5
Hydrophobic surface: 592.601	Hydrophilic surface: 168.179

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.