MMsINC Database Search


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MMsINC code: MMs00902570

Type: Neutral
Formula: C₁₆H₁₈N₂O₅S

SMILES:

S(=O)(=O)(N1CCC(CC1)C)c1cc2c(N(C(=O)C)C(=O)C2=O)cc1

InChI:

InChI=1/C16H18N2O5S/c1-10-5-7-17(8-6-10)24(22,23)12-3-4-14-13(9-12)15(20)16(21)18(14)11(2)19/h3-4,9-10H,5-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4898 kcal/mol

Physical Properties
Molecular Weight: 350.395 g/mol	logS: -3.51233	SlogP: 1.183	Reactive groups: 0

Topological Properties
Globularity: 0.0614367	Sterimol/B1: 2.37998	Sterimol/B2: 3.82372	Sterimol/B3: 5.07129
Sterimol/B4: 5.33233	Sterimol/L: 16.9682

Surface and Volume Properties
Accessible surface: 550.282	Positive charged surface: 321.146	Negative charged surface: 229.136	Volume: 302.875
Hydrophobic surface: 353.709	Hydrophilic surface: 196.573

Pharmacophoric Properties
Hydrogen bond donors: 0	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.