MMsINC Database Search


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MMsINC code: MMs00223459

Type: Neutral
Formula: C₁₈H₂₀N₂O₄S

SMILES:

S(CC(=O)N1CCOCC1)c1nc2c(cc1C)cc1OCCOc1c2

InChI:

InChI=1/C18H20N2O4S/c1-12-8-13-9-15-16(24-7-6-23-15)10-14(13)19-18(12)25-11-17(21)20-2-4-22-5-3-20/h8-10H,2-7,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5047 kcal/mol

Physical Properties
Molecular Weight: 360.434 g/mol	logS: -4.07421	SlogP: 2.26532	Reactive groups: 0

Topological Properties
Globularity: 0.0229911	Sterimol/B1: 2.12293	Sterimol/B2: 2.83934	Sterimol/B3: 3.17982
Sterimol/B4: 9.98135	Sterimol/L: 17.7891

Surface and Volume Properties
Accessible surface: 602.809	Positive charged surface: 442.054	Negative charged surface: 155.162	Volume: 327.625
Hydrophobic surface: 497.66	Hydrophilic surface: 105.149

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.