MMsINC Database Search


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MMsINC code: MMs01438483

Type: Neutral
Formula: C₁₇H₂₀N₂O₅S

SMILES:

S(=O)(=O)(NCc1occc1)c1ccc(cc1)C(=O)NCC1OCCC1

InChI:

InChI=1/C17H20N2O5S/c20-17(18-11-14-3-1-9-23-14)13-5-7-16(8-6-13)25(21,22)19-12-15-4-2-10-24-15/h2,4-8,10,14,19H,1,3,9,11-12H2,(H,18,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.3882 kcal/mol

Physical Properties
Molecular Weight: 364.422 g/mol	logS: -3.58348	SlogP: 1.9333	Reactive groups: 0

Topological Properties
Globularity: 0.0512986	Sterimol/B1: 2.34348	Sterimol/B2: 2.35446	Sterimol/B3: 5.5866
Sterimol/B4: 7.68286	Sterimol/L: 18.8983

Surface and Volume Properties
Accessible surface: 634.043	Positive charged surface: 369.371	Negative charged surface: 264.672	Volume: 326.875
Hydrophobic surface: 481.891	Hydrophilic surface: 152.152

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.