MMsINC Database Search


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MMsINC code: MMs01441459

Type: Neutral
Formula: C₂₂H₂₆N₂O₅S

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(cc1)C(OCC(=O)Nc1cccc(C)c1C)=O

InChI:

InChI=1/C22H26N2O5S/c1-16-7-6-8-20(17(16)2)23-21(25)15-29-22(26)18-9-11-19(12-10-18)30(27,28)24-13-4-3-5-14-24/h6-12H,3-5,13-15H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8204 kcal/mol

Physical Properties
Molecular Weight: 430.525 g/mol	logS: -5.06514	SlogP: 3.27354	Reactive groups: 0

Topological Properties
Globularity: 0.0209485	Sterimol/B1: 3.73192	Sterimol/B2: 4.22277	Sterimol/B3: 4.38875
Sterimol/B4: 5.82605	Sterimol/L: 22.0414

Surface and Volume Properties
Accessible surface: 716.333	Positive charged surface: 443.581	Negative charged surface: 272.751	Volume: 399.625
Hydrophobic surface: 588.22	Hydrophilic surface: 128.113

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.