MMsINC Database Search


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MMsINC code: MMs01646618

Type: Neutral
Formula: C₁₆H₂₄N₂O₄S

SMILES:

S(CC(=O)Nc1cc(OC)c(OC)cc1)CC(=O)N(CC)CC

InChI:

InChI=1/C16H24N2O4S/c1-5-18(6-2)16(20)11-23-10-15(19)17-12-7-8-13(21-3)14(9-12)22-4/h7-9H,5-6,10-11H2,1-4H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.331 kcal/mol

Physical Properties
Molecular Weight: 340.444 g/mol	logS: -3.40061	SlogP: 2.2439	Reactive groups: 0

Topological Properties
Globularity: 0.0180605	Sterimol/B1: 2.44368	Sterimol/B2: 2.86229	Sterimol/B3: 3.66601
Sterimol/B4: 6.69483	Sterimol/L: 19.3457

Surface and Volume Properties
Accessible surface: 633.057	Positive charged surface: 471.535	Negative charged surface: 161.522	Volume: 330.5
Hydrophobic surface: 475.291	Hydrophilic surface: 157.766

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.