MMsINC Database Search


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MMsINC code: MMs00335419

Type: Neutral
Formula: C₁₆H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N(CC(=O)NCC1OCCC1)c1cc(ccc1)C(=O)C)C

InChI:

InChI=1/C16H22N2O5S/c1-12(19)13-5-3-6-14(9-13)18(24(2,21)22)11-16(20)17-10-15-7-4-8-23-15/h3,5-6,9,15H,4,7-8,10-11H2,1-2H3,(H,17,20)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2714 kcal/mol

Physical Properties
Molecular Weight: 354.427 g/mol	logS: -2.4783	SlogP: 0.9504	Reactive groups: 0

Topological Properties
Globularity: 0.0914894	Sterimol/B1: 2.35067	Sterimol/B2: 3.22321	Sterimol/B3: 5.58306
Sterimol/B4: 8.9987	Sterimol/L: 17.1609

Surface and Volume Properties
Accessible surface: 609.997	Positive charged surface: 397.361	Negative charged surface: 212.636	Volume: 323.25
Hydrophobic surface: 468.132	Hydrophilic surface: 141.865

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.