MMsINC Database Search


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MMsINC code: MMs01761627

Type: Neutral
Formula: C₁₆H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N(CC(=O)NC1CCCC1)C)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C16H24N2O5S/c1-18(11-16(19)17-12-6-4-5-7-12)24(20,21)13-8-9-14(22-2)15(10-13)23-3/h8-10,12H,4-7,11H2,1-3H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6131 kcal/mol

Physical Properties
Molecular Weight: 356.443 g/mol	logS: -2.52769	SlogP: 1.3831	Reactive groups: 0

Topological Properties
Globularity: 0.0487059	Sterimol/B1: 2.21977	Sterimol/B2: 2.64077	Sterimol/B3: 4.52602
Sterimol/B4: 7.94165	Sterimol/L: 17.2588

Surface and Volume Properties
Accessible surface: 614.718	Positive charged surface: 464.501	Negative charged surface: 150.216	Volume: 332
Hydrophobic surface: 512.284	Hydrophilic surface: 102.434

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.