MMsINC Database Search


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MMsINC code: MMs01066371

Type: Neutral
Formula: C₁₈H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(OCC)=O)c1ccc(cc1)-c1onc(c1)C

InChI:

InChI=1/C18H22N2O5S/c1-3-24-18(21)15-8-10-20(11-9-15)26(22,23)16-6-4-14(5-7-16)17-12-13(2)19-25-17/h4-7,12,15H,3,8-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1434 kcal/mol

Physical Properties
Molecular Weight: 378.449 g/mol	logS: -3.6976	SlogP: 2.61382	Reactive groups: 0

Topological Properties
Globularity: 0.0549488	Sterimol/B1: 2.10093	Sterimol/B2: 3.25074	Sterimol/B3: 5.6489
Sterimol/B4: 6.17255	Sterimol/L: 21.6169

Surface and Volume Properties
Accessible surface: 639.965	Positive charged surface: 395.833	Negative charged surface: 244.133	Volume: 343.25
Hydrophobic surface: 505.634	Hydrophilic surface: 134.331

Pharmacophoric Properties
Hydrogen bond donors: 0	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.