MMsINC Database Search


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MMsINC code: MMs01439293

Type: Neutral
Formula: C₁₇H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(OCC(=O)NC(CC)C)=O

InChI:

InChI=1/C17H24N2O5S/c1-3-13(2)18-16(20)12-24-17(21)14-6-8-15(9-7-14)25(22,23)19-10-4-5-11-19/h6-9,13H,3-5,10-12H2,1-2H3,(H,18,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2123 kcal/mol

Physical Properties
Molecular Weight: 368.454 g/mol	logS: -3.26131	SlogP: 1.5426	Reactive groups: 0

Topological Properties
Globularity: 0.0587619	Sterimol/B1: 2.3131	Sterimol/B2: 2.90769	Sterimol/B3: 5.70369
Sterimol/B4: 6.11618	Sterimol/L: 18.6105

Surface and Volume Properties
Accessible surface: 643.955	Positive charged surface: 421.628	Negative charged surface: 222.327	Volume: 342.375
Hydrophobic surface: 464.345	Hydrophilic surface: 179.61

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.