MMsINC Database Search


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MMsINC code: MMs02713874

Type: Neutral
Formula: C₁₅H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)Nc1cc(ccc1O)C)CC

InChI:

InChI=1/C15H22N2O4S/c1-3-22(20,21)17-8-6-12(7-9-17)15(19)16-13-10-11(2)4-5-14(13)18/h4-5,10,12,18H,3,6-9H2,1-2H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9542 kcal/mol

Physical Properties
Molecular Weight: 326.417 g/mol	logS: -2.21905	SlogP: 1.70082	Reactive groups: 0

Topological Properties
Globularity: 0.108304	Sterimol/B1: 2.54796	Sterimol/B2: 4.18983	Sterimol/B3: 4.85472
Sterimol/B4: 6.31008	Sterimol/L: 15.8704

Surface and Volume Properties
Accessible surface: 553.83	Positive charged surface: 362.221	Negative charged surface: 191.609	Volume: 300
Hydrophobic surface: 398.752	Hydrophilic surface: 155.078

Pharmacophoric Properties
Hydrogen bond donors: 2	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.