MMsINC Database Search


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MMsINC code: MMs00169056

Type: Neutral
Formula: C₂₀H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(OCC(=O)Nc2cc(ccc2)C(=O)C)cc1

InChI:

InChI=1/C20H22N2O5S/c1-15(23)16-5-4-6-17(13-16)21-20(24)14-27-18-7-9-19(10-8-18)28(25,26)22-11-2-3-12-22/h4-10,13H,2-3,11-12,14H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1047 kcal/mol

Physical Properties
Molecular Weight: 402.471 g/mol	logS: -4.2099	SlogP: 2.6912	Reactive groups: 0

Topological Properties
Globularity: 0.0358509	Sterimol/B1: 2.59863	Sterimol/B2: 3.68584	Sterimol/B3: 4.99225
Sterimol/B4: 6.4345	Sterimol/L: 20.7186

Surface and Volume Properties
Accessible surface: 680.432	Positive charged surface: 410.624	Negative charged surface: 269.808	Volume: 366.375
Hydrophobic surface: 528.154	Hydrophilic surface: 152.278

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.