MMsINC Database Search


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MMsINC code: MMs00326704

Type: Neutral
Formula: C₁₆H₂₄N₂O₄S

SMILES:

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

InChI:

InChI=1/C16H24N2O4S/c1-13-3-5-15(6-4-13)23(21,22)18-10-7-14(8-11-18)16(20)17-9-2-12-19/h3-6,14,19H,2,7-12H2,1H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.3338 kcal/mol

Physical Properties
Molecular Weight: 340.444 g/mol	logS: -2.25302	SlogP: 0.89432	Reactive groups: 0

Topological Properties
Globularity: 0.102569	Sterimol/B1: 2.10845	Sterimol/B2: 3.63123	Sterimol/B3: 4.17968
Sterimol/B4: 8.86075	Sterimol/L: 16.5289

Surface and Volume Properties
Accessible surface: 598.1	Positive charged surface: 407.547	Negative charged surface: 190.553	Volume: 319.375
Hydrophobic surface: 448.406	Hydrophilic surface: 149.694

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.