MMsINC Database Search


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MMsINC code: MMs02652267

Type: Neutral
Formula: C₁₅H₂₀N₂O₅S

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(cc1)C(=O)NCC(OC)=O

InChI:

InChI=1/C15H20N2O5S/c1-22-14(18)11-16-15(19)12-5-7-13(8-6-12)23(20,21)17-9-3-2-4-10-17/h5-8H,2-4,9-11H2,1H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8788 kcal/mol

Physical Properties
Molecular Weight: 340.4 g/mol	logS: -2.60689	SlogP: 0.764	Reactive groups: 1

Topological Properties
Globularity: 0.0430547	Sterimol/B1: 2.82237	Sterimol/B2: 3.26795	Sterimol/B3: 4.65734
Sterimol/B4: 6.39416	Sterimol/L: 18.8879

Surface and Volume Properties
Accessible surface: 580.47	Positive charged surface: 394.767	Negative charged surface: 185.703	Volume: 303
Hydrophobic surface: 432.624	Hydrophilic surface: 147.846

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.