MMsINC Database Search


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MMsINC code: MMs01480703

Type: Neutral
Formula: C₁₈H₂₀N₂O₅S

SMILES:

s1c(CC)c(C)c(C(OCC)=O)c1NC(=O)COC(=O)c1ncccc1

InChI:

InChI=1/C18H20N2O5S/c1-4-13-11(3)15(18(23)24-5-2)16(26-13)20-14(21)10-25-17(22)12-8-6-7-9-19-12/h6-9H,4-5,10H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4325 kcal/mol

Physical Properties
Molecular Weight: 376.433 g/mol	logS: -4.0074	SlogP: 2.98609	Reactive groups: 0

Topological Properties
Globularity: 0.0323863	Sterimol/B1: 2.19056	Sterimol/B2: 2.44431	Sterimol/B3: 4.88706
Sterimol/B4: 10.6452	Sterimol/L: 17.6864

Surface and Volume Properties
Accessible surface: 668.552	Positive charged surface: 424.918	Negative charged surface: 243.633	Volume: 346.75
Hydrophobic surface: 490.682	Hydrophilic surface: 177.87

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

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.