MMsINC Database Search


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MMsINC code: MMs01465773

Type: Neutral
Formula: C₂₀H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)C)c1ccc(cc1)C(=O)NCc1ccccc1

InChI:

InChI=1/C20H24N2O3S/c1-16-11-13-22(14-12-16)26(24,25)19-9-7-18(8-10-19)20(23)21-15-17-5-3-2-4-6-17/h2-10,16H,11-15H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2634 kcal/mol

Physical Properties
Molecular Weight: 372.489 g/mol	logS: -4.48184	SlogP: 3.3036	Reactive groups: 0

Topological Properties
Globularity: 0.0487156	Sterimol/B1: 2.97277	Sterimol/B2: 3.06648	Sterimol/B3: 5.26431
Sterimol/B4: 6.50045	Sterimol/L: 18.9673

Surface and Volume Properties
Accessible surface: 649.092	Positive charged surface: 395.903	Negative charged surface: 253.189	Volume: 354.625
Hydrophobic surface: 529.187	Hydrophilic surface: 119.905

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.