MMsINC Database Search


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MMsINC code: MMs01692341

Type: Neutral
Formula: C₁₆H₁₉N₃O₅S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(cc1)CNC(=O)c1noc(c1)C

InChI:

InChI=1/C16H19N3O5S/c1-12-10-15(18-24-12)16(20)17-11-13-2-4-14(5-3-13)25(21,22)19-6-8-23-9-7-19/h2-5,10H,6-9,11H2,1H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3332 kcal/mol

Physical Properties
Molecular Weight: 365.41 g/mol	logS: -2.61661	SlogP: 1.20032	Reactive groups: 0

Topological Properties
Globularity: 0.0444109	Sterimol/B1: 2.96559	Sterimol/B2: 3.60925	Sterimol/B3: 3.63758
Sterimol/B4: 5.04151	Sterimol/L: 19.7693

Surface and Volume Properties
Accessible surface: 611.435	Positive charged surface: 376.241	Negative charged surface: 235.195	Volume: 321.25
Hydrophobic surface: 459.799	Hydrophilic surface: 151.636

Pharmacophoric Properties
Hydrogen bond donors: 1	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.