MMsINC Database Search


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MMsINC code: MMs00310678

Type: Neutral
Formula: C₁₈H₂₀N₂O₅S

SMILES:

S(CC(OCC)=O)C=1NC(=O)CC(C=1C#N)c1cc(OC)ccc1OC

InChI:

InChI=1/C18H20N2O5S/c1-4-25-17(22)10-26-18-14(9-19)12(8-16(21)20-18)13-7-11(23-2)5-6-15(13)24-3/h5-7,12H,4,8,10H2,1-3H3,(H,20,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7549 kcal/mol

Physical Properties
Molecular Weight: 376.433 g/mol	logS: -4.34011	SlogP: 2.33878	Reactive groups: 1

Topological Properties
Globularity: 0.0767933	Sterimol/B1: 4.48386	Sterimol/B2: 5.00487	Sterimol/B3: 5.8047
Sterimol/B4: 5.9616	Sterimol/L: 18.2581

Surface and Volume Properties
Accessible surface: 649.755	Positive charged surface: 435.895	Negative charged surface: 213.861	Volume: 340.75
Hydrophobic surface: 428.803	Hydrophilic surface: 220.952

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