MMsINC Database Search


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MMsINC code: MMs00341716

Type: Neutral
Formula: C₁₆H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCC)c1ccc(OCC)cc1

InChI:

InChI=1/C16H24N2O4S/c1-3-17-16(19)13-9-11-18(12-10-13)23(20,21)15-7-5-14(6-8-15)22-4-2/h5-8,13H,3-4,9-12H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.8079 kcal/mol

Physical Properties
Molecular Weight: 340.444 g/mol	logS: -2.48467	SlogP: 1.6221	Reactive groups: 0

Topological Properties
Globularity: 0.0580721	Sterimol/B1: 2.56416	Sterimol/B2: 2.7487	Sterimol/B3: 5.43573
Sterimol/B4: 5.64387	Sterimol/L: 20.1062

Surface and Volume Properties
Accessible surface: 606.729	Positive charged surface: 412.531	Negative charged surface: 194.198	Volume: 319.625
Hydrophobic surface: 460.039	Hydrophilic surface: 146.69

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.