MMsINC Database Search


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MMsINC code: MMs00283056

Type: Neutral
Formula: C₁₆H₂₄N₂O₄S

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.9677 kcal/mol

Physical Properties
Molecular Weight: 340.444 g/mol	logS: -2.39643	SlogP: 1.15832	Reactive groups: 0

Topological Properties
Globularity: 0.139998	Sterimol/B1: 2.23782	Sterimol/B2: 3.5016	Sterimol/B3: 5.08273
Sterimol/B4: 8.75022	Sterimol/L: 15.4483

Surface and Volume Properties
Accessible surface: 598.897	Positive charged surface: 427.062	Negative charged surface: 171.834	Volume: 319.625
Hydrophobic surface: 498.096	Hydrophilic surface: 100.801

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.