MMsINC Database Search


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MMsINC code: MMs00440674

Type: Neutral
Formula: C₁₆H₂₀N₂O₅S

SMILES:

S(=O)(=O)(NC(C(=O)NCc1occc1)C)c1cc(ccc1OC)C

InChI:

InChI=1/C16H20N2O5S/c1-11-6-7-14(22-3)15(9-11)24(20,21)18-12(2)16(19)17-10-13-5-4-8-23-13/h4-9,12,18H,10H2,1-3H3,(H,17,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3912 kcal/mol

Physical Properties
Molecular Weight: 352.411 g/mol	logS: -3.76641	SlogP: 1.84622	Reactive groups: 0

Topological Properties
Globularity: 0.0618754	Sterimol/B1: 2.55435	Sterimol/B2: 4.36871	Sterimol/B3: 4.91867
Sterimol/B4: 5.20468	Sterimol/L: 17.2781

Surface and Volume Properties
Accessible surface: 585.081	Positive charged surface: 326.273	Negative charged surface: 258.808	Volume: 316.875
Hydrophobic surface: 435.598	Hydrophilic surface: 149.483

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.