MMsINC Database Search


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MMsINC code: MMs00352876

Type: Neutral
Formula: C₂₀H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(OCC(=O)NCc2ccc(cc2)C)cc1

InChI:

InChI=1/C20H24N2O4S/c1-16-4-6-17(7-5-16)14-21-20(23)15-26-18-8-10-19(11-9-18)27(24,25)22-12-2-3-13-22/h4-11H,2-3,12-15H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8442 kcal/mol

Physical Properties
Molecular Weight: 388.488 g/mol	logS: -4.31559	SlogP: 2.74112	Reactive groups: 0

Topological Properties
Globularity: 0.0425945	Sterimol/B1: 2.74651	Sterimol/B2: 3.99937	Sterimol/B3: 4.38242
Sterimol/B4: 6.75386	Sterimol/L: 20.944

Surface and Volume Properties
Accessible surface: 694.118	Positive charged surface: 432.727	Negative charged surface: 261.391	Volume: 365.375
Hydrophobic surface: 569.786	Hydrophilic surface: 124.332

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.