MMsINC Database Search


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MMsINC code: MMs00344590

Type: Neutral
Formula: C₁₆H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N(CC(=O)NCC1OCCC1)C)c1ccc(OCC)cc1

InChI:

InChI=1/C16H24N2O5S/c1-3-22-13-6-8-15(9-7-13)24(20,21)18(2)12-16(19)17-11-14-5-4-10-23-14/h6-9,14H,3-5,10-12H2,1-2H3,(H,17,19)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4514 kcal/mol

Physical Properties
Molecular Weight: 356.443 g/mol	logS: -2.54362	SlogP: 1.001	Reactive groups: 0

Topological Properties
Globularity: 0.0785306	Sterimol/B1: 2.15529	Sterimol/B2: 3.29304	Sterimol/B3: 4.38027
Sterimol/B4: 10.0495	Sterimol/L: 16.0918

Surface and Volume Properties
Accessible surface: 621.561	Positive charged surface: 455.624	Negative charged surface: 165.937	Volume: 329.125
Hydrophobic surface: 491.412	Hydrophilic surface: 130.149

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.