MMsINC Database Search


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MMsINC code: MMs00088563

Type: Neutral
Formula: C₁₆H₂₀N₂O₄S

SMILES:

S=C1NC(C(C(OCC)=O)=C(N1)C)c1cc(OCC)c(O)cc1

InChI:

InChI=1/C16H20N2O4S/c1-4-21-12-8-10(6-7-11(12)19)14-13(15(20)22-5-2)9(3)17-16(23)18-14/h6-8,14,19H,4-5H2,1-3H3,(H2,17,18,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4606 kcal/mol

Physical Properties
Molecular Weight: 336.412 g/mol	logS: -4.07705	SlogP: 2.2423	Reactive groups: 0

Topological Properties
Globularity: 0.268657	Sterimol/B1: 2.43041	Sterimol/B2: 5.24509	Sterimol/B3: 6.41009
Sterimol/B4: 6.74514	Sterimol/L: 12.8438

Surface and Volume Properties
Accessible surface: 574.867	Positive charged surface: 368.964	Negative charged surface: 205.903	Volume: 311
Hydrophobic surface: 337.462	Hydrophilic surface: 237.405

Pharmacophoric Properties
Hydrogen bond donors: 3	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.