MMsINC Database Search


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MMsINC code: MMs01598190

Type: Neutral
Formula: C₁₈H₂₆N₂O₅S

SMILES:

S(=O)(=O)(N1CCC(CC1)C)c1ccc(cc1)C(OCC(=O)NC(C)C)=O

InChI:

InChI=1/C18H26N2O5S/c1-13(2)19-17(21)12-25-18(22)15-4-6-16(7-5-15)26(23,24)20-10-8-14(3)9-11-20/h4-7,13-14H,8-12H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1983 kcal/mol

Physical Properties
Molecular Weight: 382.481 g/mol	logS: -3.77653	SlogP: 1.7886	Reactive groups: 0

Topological Properties
Globularity: 0.0376143	Sterimol/B1: 2.75024	Sterimol/B2: 2.76073	Sterimol/B3: 5.46269
Sterimol/B4: 6.45306	Sterimol/L: 20.7684

Surface and Volume Properties
Accessible surface: 667.986	Positive charged surface: 440.524	Negative charged surface: 227.462	Volume: 357
Hydrophobic surface: 470.395	Hydrophilic surface: 197.591

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.