MMsINC Database Search


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MMsINC code: MMs00169033

Type: Neutral
Formula: C₂₀H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(OCC(=O)NCCc2ccccc2)cc1

InChI:

InChI=1/C20H24N2O4S/c23-20(21-13-12-17-6-2-1-3-7-17)16-26-18-8-10-19(11-9-18)27(24,25)22-14-4-5-15-22/h1-3,6-11H,4-5,12-16H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3354 kcal/mol

Physical Properties
Molecular Weight: 388.488 g/mol	logS: -3.90314	SlogP: 2.20877	Reactive groups: 0

Topological Properties
Globularity: 0.0353231	Sterimol/B1: 3.25356	Sterimol/B2: 4.0971	Sterimol/B3: 4.49661
Sterimol/B4: 4.8651	Sterimol/L: 21.8806

Surface and Volume Properties
Accessible surface: 689.315	Positive charged surface: 431.244	Negative charged surface: 258.071	Volume: 365.5
Hydrophobic surface: 569.003	Hydrophilic surface: 120.312

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.