MMsINC Database Search


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MMsINC code: MMs00875942

Type: Neutral
Formula: C₂₁H₂₄N₂O₅S

SMILES:

S(=O)(=O)(Nc1cc(OCC)ccc1OCC)c1c2c(nccc2)c(OCC)cc1

InChI:

InChI=1/C21H24N2O5S/c1-4-26-15-9-10-18(27-5-2)17(14-15)23-29(24,25)20-12-11-19(28-6-3)21-16(20)8-7-13-22-21/h7-14,23H,4-6H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.738 kcal/mol

Physical Properties
Molecular Weight: 416.498 g/mol	logS: -4.76803	SlogP: 4.2317	Reactive groups: 0

Topological Properties
Globularity: 0.239933	Sterimol/B1: 2.05054	Sterimol/B2: 4.11808	Sterimol/B3: 5.71532
Sterimol/B4: 11.6162	Sterimol/L: 14.0338

Surface and Volume Properties
Accessible surface: 675.506	Positive charged surface: 457.914	Negative charged surface: 215.373	Volume: 383.125
Hydrophobic surface: 502.589	Hydrophilic surface: 172.917

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.