MMsINC Database Search


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MMsINC code: MMs00069360

Type: Neutral
Formula: C₁₆H₂₀N₂O₄S

SMILES:

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

InChI:

InChI=1/C16H20N2O4S/c1-8(2)22-15(20)13-9(3)17-16(23)18-14(13)10-5-6-11(19)12(7-10)21-4/h5-8,14,19H,1-4H3,(H2,17,18,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3523 kcal/mol

Physical Properties
Molecular Weight: 336.412 g/mol	logS: -4.07705	SlogP: 2.2407	Reactive groups: 0

Topological Properties
Globularity: 0.291936	Sterimol/B1: 2.43286	Sterimol/B2: 2.67899	Sterimol/B3: 5.66807
Sterimol/B4: 10.0009	Sterimol/L: 13.3215

Surface and Volume Properties
Accessible surface: 557.152	Positive charged surface: 357.62	Negative charged surface: 199.532	Volume: 311.625
Hydrophobic surface: 328.54	Hydrophilic surface: 228.612

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.