MMsINC Database Search


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MMsINC code: MMs03861758

Type: Neutral
Formula: C₁₇H₂₆N₂O₅S

SMILES:

S(=O)(=O)(NC(C(=O)NCC1CCCCC1)CO)c1ccc(OC)cc1

InChI:

InChI=1/C17H26N2O5S/c1-24-14-7-9-15(10-8-14)25(22,23)19-16(12-20)17(21)18-11-13-5-3-2-4-6-13/h7-10,13,16,19-20H,2-6,11-12H2,1H3,(H,18,21)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7977 kcal/mol

Physical Properties
Molecular Weight: 370.47 g/mol	logS: -3.41764	SlogP: 1.0309	Reactive groups: 0

Topological Properties
Globularity: 0.0929731	Sterimol/B1: 2.49006	Sterimol/B2: 2.6332	Sterimol/B3: 4.6142
Sterimol/B4: 9.65788	Sterimol/L: 15.5119

Surface and Volume Properties
Accessible surface: 640.651	Positive charged surface: 447.422	Negative charged surface: 193.228	Volume: 342.25
Hydrophobic surface: 479.186	Hydrophilic surface: 161.465

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.