MMsINC Database Search


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MMsINC code: MMs01590218

Type: Neutral
Formula: C₁₈H₂₂N₂O₅S

SMILES:

S(=O)(=O)(Nc1ccccc1N1CCOCC1)c1cc(OC)ccc1OC

InChI:

InChI=1/C18H22N2O5S/c1-23-14-7-8-17(24-2)18(13-14)26(21,22)19-15-5-3-4-6-16(15)20-9-11-25-12-10-20/h3-8,13,19H,9-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.342 kcal/mol

Physical Properties
Molecular Weight: 378.449 g/mol	logS: -3.36637	SlogP: 2.3412	Reactive groups: 0

Topological Properties
Globularity: 0.103206	Sterimol/B1: 3.45077	Sterimol/B2: 3.61375	Sterimol/B3: 4.55412
Sterimol/B4: 7.58503	Sterimol/L: 15.9683

Surface and Volume Properties
Accessible surface: 608.438	Positive charged surface: 442.637	Negative charged surface: 165.801	Volume: 341.375
Hydrophobic surface: 506.226	Hydrophilic surface: 102.212

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.