MMsINC Database Search


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MMsINC code: MMs01306797

Type: Neutral
Formula: C₂₀H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N1CCCC1)c1cc(ccc1)C(=O)NCCc1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5217 kcal/mol

Physical Properties
Molecular Weight: 388.488 g/mol	logS: -3.8767	SlogP: 2.45217	Reactive groups: 0

Topological Properties
Globularity: 0.0435204	Sterimol/B1: 3.7196	Sterimol/B2: 3.79719	Sterimol/B3: 4.64862
Sterimol/B4: 6.18192	Sterimol/L: 20.9775

Surface and Volume Properties
Accessible surface: 681.86	Positive charged surface: 447.096	Negative charged surface: 234.764	Volume: 364.75
Hydrophobic surface: 568.475	Hydrophilic surface: 113.385

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.