MMsINC Database Search


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MMsINC code: MMs01789074

Type: Neutral
Formula: C₁₆H₂₀N₂O₄S

SMILES:

S1CC(N2C1c1c(c(OC)c(OC)cc1)C2=O)C(=O)NC(C)C

InChI:

InChI=1/C16H20N2O4S/c1-8(2)17-14(19)10-7-23-16-9-5-6-11(21-3)13(22-4)12(9)15(20)18(10)16/h5-6,8,10,16H,7H2,1-4H3,(H,17,19)/t10-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.882 kcal/mol

Physical Properties
Molecular Weight: 336.412 g/mol	logS: -3.49662	SlogP: 1.8937	Reactive groups: 0

Topological Properties
Globularity: 0.0712485	Sterimol/B1: 1.969	Sterimol/B2: 4.80744	Sterimol/B3: 5.3284
Sterimol/B4: 5.7286	Sterimol/L: 16.9066

Surface and Volume Properties
Accessible surface: 572.266	Positive charged surface: 419.731	Negative charged surface: 152.535	Volume: 310.25
Hydrophobic surface: 421.49	Hydrophilic surface: 150.776

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.