MMsINC Database Search


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MMsINC code: MMs00466640

Type: Neutral
Formula: C₁₆H₂₀N₂O₅S

SMILES:

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

InChI:

InChI=1/C16H20N2O5S/c1-21-7-6-17-14(19)10-8-24-16-9-4-5-11(22-2)13(23-3)12(9)15(20)18(10)16/h4-5,10,16H,6-8H2,1-3H3,(H,17,19)/t10-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.239 kcal/mol

Physical Properties
Molecular Weight: 352.411 g/mol	logS: -2.98484	SlogP: 1.1317	Reactive groups: 0

Topological Properties
Globularity: 0.037775	Sterimol/B1: 2.44622	Sterimol/B2: 4.43603	Sterimol/B3: 4.56702
Sterimol/B4: 5.75989	Sterimol/L: 18.7667

Surface and Volume Properties
Accessible surface: 599.711	Positive charged surface: 477.801	Negative charged surface: 121.91	Volume: 317.5
Hydrophobic surface: 480.329	Hydrophilic surface: 119.382

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.