MMsINC Database Search


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MMsINC code: MMs01413538

Type: Neutral
Formula: C₁₉H₂₆N₂O₅S

SMILES:

S(=O)(=O)(N1CCCC1)c1cc(ccc1)C(OCC(=O)NC1CCCCC1)=O

InChI:

InChI=1/C19H26N2O5S/c22-18(20-16-8-2-1-3-9-16)14-26-19(23)15-7-6-10-17(13-15)27(24,25)21-11-4-5-12-21/h6-7,10,13,16H,1-5,8-9,11-12,14H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2162 kcal/mol

Physical Properties
Molecular Weight: 394.492 g/mol	logS: -3.87626	SlogP: 2.0768	Reactive groups: 0

Topological Properties
Globularity: 0.0500636	Sterimol/B1: 2.12825	Sterimol/B2: 2.90033	Sterimol/B3: 5.48681
Sterimol/B4: 7.33727	Sterimol/L: 20.5489

Surface and Volume Properties
Accessible surface: 672.929	Positive charged surface: 460.145	Negative charged surface: 212.784	Volume: 363
Hydrophobic surface: 534.308	Hydrophilic surface: 138.621

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.