MMsINC Database Search


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MMsINC code: MMs01368074

Type: Neutral
Formula: C₁₈H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(OCC(=O)NC1CCCC1)=O

InChI:

InChI=1/C18H24N2O5S/c21-17(19-15-5-1-2-6-15)13-25-18(22)14-7-9-16(10-8-14)26(23,24)20-11-3-4-12-20/h7-10,15H,1-6,11-13H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7849 kcal/mol

Physical Properties
Molecular Weight: 380.465 g/mol	logS: -3.36104	SlogP: 1.6867	Reactive groups: 0

Topological Properties
Globularity: 0.0417781	Sterimol/B1: 2.18867	Sterimol/B2: 3.10136	Sterimol/B3: 5.15022
Sterimol/B4: 7.12952	Sterimol/L: 19.6878

Surface and Volume Properties
Accessible surface: 657.064	Positive charged surface: 441.656	Negative charged surface: 215.408	Volume: 348.625
Hydrophobic surface: 519.754	Hydrophilic surface: 137.31

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.