MMsINC Database Search


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MMsINC code: MMs01311640

Type: Neutral
Formula: C₂₂H₂₈N₂O₅S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(cc1)C(OCC(=O)Nc1ccccc1C(C)C)=O

InChI:

InChI=1/C22H28N2O5S/c1-5-24(6-2)30(27,28)18-13-11-17(12-14-18)22(26)29-15-21(25)23-20-10-8-7-9-19(20)16(3)4/h7-14,16H,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)=89.1413 kcal/mol

Physical Properties
Molecular Weight: 432.541 g/mol	logS: -5.52193	SlogP: 3.636	Reactive groups: 0

Topological Properties
Globularity: 0.0457429	Sterimol/B1: 2.5971	Sterimol/B2: 3.34483	Sterimol/B3: 5.47676
Sterimol/B4: 6.42654	Sterimol/L: 21.2013

Surface and Volume Properties
Accessible surface: 729.249	Positive charged surface: 443.221	Negative charged surface: 286.028	Volume: 411.875
Hydrophobic surface: 521.848	Hydrophilic surface: 207.401

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.