MMsINC Database Search


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MMsINC code: MMs01660460

Type: Neutral
Formula: C₂₀H₂₃N₃O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc2[nH]c(nc2cc1)COc1ccccc1CC

InChI:

InChI=1/C20H23N3O4S/c1-2-15-5-3-4-6-19(15)27-14-20-21-17-8-7-16(13-18(17)22-20)28(24,25)23-9-11-26-12-10-23/h3-8,13H,2,9-12,14H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4116 kcal/mol

Physical Properties
Molecular Weight: 401.487 g/mol	logS: -4.33541	SlogP: 2.99157	Reactive groups: 0

Topological Properties
Globularity: 0.0415555	Sterimol/B1: 2.36567	Sterimol/B2: 2.40575	Sterimol/B3: 4.94236
Sterimol/B4: 7.94079	Sterimol/L: 19.5322

Surface and Volume Properties
Accessible surface: 666.011	Positive charged surface: 436.908	Negative charged surface: 229.103	Volume: 365
Hydrophobic surface: 536.229	Hydrophilic surface: 129.782

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.