MMsINC Database Search


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MMsINC code: MMs01435032

Type: Neutral
Formula: C₂₃H₂₈N₂O₅S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(ccc1C)C(OCC(=O)N1CCc2c(C1)cccc2)=O

InChI:

InChI=1/C23H28N2O5S/c1-4-25(5-2)31(28,29)21-14-19(11-10-17(21)3)23(27)30-16-22(26)24-13-12-18-8-6-7-9-20(18)15-24/h6-11,14H,4-5,12-13,15-16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3657 kcal/mol

Physical Properties
Molecular Weight: 444.552 g/mol	logS: -4.51341	SlogP: 3.03359	Reactive groups: 0

Topological Properties
Globularity: 0.0506062	Sterimol/B1: 2.48757	Sterimol/B2: 3.32027	Sterimol/B3: 5.97667
Sterimol/B4: 7.81966	Sterimol/L: 18.6863

Surface and Volume Properties
Accessible surface: 726.411	Positive charged surface: 453.526	Negative charged surface: 272.885	Volume: 416.875
Hydrophobic surface: 571.4	Hydrophilic surface: 155.011

Pharmacophoric Properties
Hydrogen bond donors: 0	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.