MMsINC Database Search


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MMsINC code: MMs01633414

Type: Neutral
Formula: C₂₂H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(cc1)-c1nc2c(cc3OCOc3c2)c(c1)C

InChI:

InChI=1/C22H22N2O4S/c1-15-11-19(23-20-13-22-21(12-18(15)20)27-14-28-22)16-5-7-17(8-6-16)29(25,26)24-9-3-2-4-10-24/h5-8,11-13H,2-4,9-10,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6235 kcal/mol

Physical Properties
Molecular Weight: 410.494 g/mol	logS: -5.46533	SlogP: 4.11352	Reactive groups: 0

Topological Properties
Globularity: 0.039705	Sterimol/B1: 2.28583	Sterimol/B2: 3.44258	Sterimol/B3: 4.74014
Sterimol/B4: 7.62597	Sterimol/L: 20.0055

Surface and Volume Properties
Accessible surface: 651.62	Positive charged surface: 405.928	Negative charged surface: 234.79	Volume: 372.125
Hydrophobic surface: 523.207	Hydrophilic surface: 128.413

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.