MMsINC Database Search


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MMsINC code: MMs00871305

Type: Neutral
Formula: C₁₆H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)N)c1ccc(OCCCC)cc1

InChI:

InChI=1/C16H24N2O4S/c1-2-3-12-22-14-4-6-15(7-5-14)23(20,21)18-10-8-13(9-11-18)16(17)19/h4-7,13H,2-3,8-12H2,1H3,(H2,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.4369 kcal/mol

Physical Properties
Molecular Weight: 340.444 g/mol	logS: -2.98044	SlogP: 1.7515	Reactive groups: 0

Topological Properties
Globularity: 0.0517124	Sterimol/B1: 2.82877	Sterimol/B2: 3.11112	Sterimol/B3: 5.29696
Sterimol/B4: 5.45404	Sterimol/L: 19.9062

Surface and Volume Properties
Accessible surface: 600.42	Positive charged surface: 405.791	Negative charged surface: 194.63	Volume: 317.625
Hydrophobic surface: 419.3	Hydrophilic surface: 181.12

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.