MMsINC Database Search


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MMsINC code: MMs00440990

Type: Neutral
Formula: C₁₆H₂₀N₂O₅S

SMILES:

S(=O)(=O)(NC(C(=O)NCc1occc1)C)c1ccc(OCC)cc1

InChI:

InChI=1/C16H20N2O5S/c1-3-22-13-6-8-15(9-7-13)24(20,21)18-12(2)16(19)17-11-14-5-4-10-23-14/h4-10,12,18H,3,11H2,1-2H3,(H,17,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.5693 kcal/mol

Physical Properties
Molecular Weight: 352.411 g/mol	logS: -3.6197	SlogP: 1.9279	Reactive groups: 0

Topological Properties
Globularity: 0.0887434	Sterimol/B1: 2.81779	Sterimol/B2: 3.56242	Sterimol/B3: 3.85249
Sterimol/B4: 9.58501	Sterimol/L: 16.4102

Surface and Volume Properties
Accessible surface: 621.274	Positive charged surface: 351.902	Negative charged surface: 269.372	Volume: 319.25
Hydrophobic surface: 439.414	Hydrophilic surface: 181.86

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.