MMsINC Database Search


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MMsINC code: MMs00894356

Type: Neutral
Formula: C₁₆H₂₀N₂O₅S

SMILES:

S(=O)(=O)(NC(CC)C(=O)NCc1occc1)c1ccc(OC)cc1

InChI:

InChI=1/C16H20N2O5S/c1-3-15(16(19)17-11-13-5-4-10-23-13)18-24(20,21)14-8-6-12(22-2)7-9-14/h4-10,15,18H,3,11H2,1-2H3,(H,17,19)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9056 kcal/mol

Physical Properties
Molecular Weight: 352.411 g/mol	logS: -3.49426	SlogP: 1.9279	Reactive groups: 0

Topological Properties
Globularity: 0.111791	Sterimol/B1: 2.5676	Sterimol/B2: 3.86562	Sterimol/B3: 6.52776
Sterimol/B4: 6.74647	Sterimol/L: 16.0282

Surface and Volume Properties
Accessible surface: 596.288	Positive charged surface: 350.292	Negative charged surface: 245.996	Volume: 320.125
Hydrophobic surface: 442.33	Hydrophilic surface: 153.958

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.