MMsINC Database Search


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MMsINC code: MMs01979830

Type: Neutral
Formula: C₂₀H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)C)c1ccc(NC(=O)c2ccccc2C)cc1

InChI:

InChI=1/C20H24N2O3S/c1-15-11-13-22(14-12-15)26(24,25)18-9-7-17(8-10-18)21-20(23)19-6-4-3-5-16(19)2/h3-10,15H,11-14H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3597 kcal/mol

Physical Properties
Molecular Weight: 372.489 g/mol	logS: -5.01172	SlogP: 3.66792	Reactive groups: 0

Topological Properties
Globularity: 0.0852814	Sterimol/B1: 2.9843	Sterimol/B2: 3.50626	Sterimol/B3: 5.46545
Sterimol/B4: 6.55135	Sterimol/L: 17.0791

Surface and Volume Properties
Accessible surface: 618.909	Positive charged surface: 387.809	Negative charged surface: 231.1	Volume: 351.375
Hydrophobic surface: 513.888	Hydrophilic surface: 105.021

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.