MMsINC Database Search


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MMsINC code: MMs00334601

Type: Neutral
Formula: C₁₈H₂₀N₂O₄S

SMILES:

s1cccc1C(=O)Nc1cc(C(OCC)=O)c(N2CCOCC2)cc1

InChI:

InChI=1/C18H20N2O4S/c1-2-24-18(22)14-12-13(19-17(21)16-4-3-11-25-16)5-6-15(14)20-7-9-23-10-8-20/h3-6,11-12H,2,7-10H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.869 kcal/mol

Physical Properties
Molecular Weight: 360.434 g/mol	logS: -4.08937	SlogP: 3.0137	Reactive groups: 0

Topological Properties
Globularity: 0.0564883	Sterimol/B1: 2.47866	Sterimol/B2: 3.30135	Sterimol/B3: 3.99702
Sterimol/B4: 9.88903	Sterimol/L: 17.0023

Surface and Volume Properties
Accessible surface: 620.405	Positive charged surface: 407.637	Negative charged surface: 212.768	Volume: 333.25
Hydrophobic surface: 511.809	Hydrophilic surface: 108.596

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.