MMsINC Database Search


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MMsINC code: MMs01237776

Type: Neutral
Formula: C₁₆H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(=O)NCC1OCCC1

InChI:

InChI=1/C16H22N2O5S/c19-16(17-12-14-4-2-8-23-14)13-3-1-5-15(11-13)24(20,21)18-6-9-22-10-7-18/h1,3,5,11,14H,2,4,6-10,12H2,(H,17,19)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4055 kcal/mol

Physical Properties
Molecular Weight: 354.427 g/mol	logS: -2.43107	SlogP: 0.6163	Reactive groups: 0

Topological Properties
Globularity: 0.0343972	Sterimol/B1: 2.4701	Sterimol/B2: 2.9582	Sterimol/B3: 4.40466
Sterimol/B4: 7.32818	Sterimol/L: 18.4771

Surface and Volume Properties
Accessible surface: 595.575	Positive charged surface: 420.638	Negative charged surface: 174.937	Volume: 318.875
Hydrophobic surface: 480.4	Hydrophilic surface: 115.175

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.