MMsINC Database Search


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MMsINC code: MMs00985667

Type: Neutral
Formula: C₁₇H₂₂N₂O₄S

SMILES:

S(=O)(=O)(Cc1nc(oc1C)-c1ccccc1C)CC(=O)NCCC

InChI:

InChI=1/C17H22N2O4S/c1-4-9-18-16(20)11-24(21,22)10-15-13(3)23-17(19-15)14-8-6-5-7-12(14)2/h5-8H,4,9-11H2,1-3H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0922 kcal/mol

Physical Properties
Molecular Weight: 350.439 g/mol	logS: -4.61158	SlogP: 2.66584	Reactive groups: 0

Topological Properties
Globularity: 0.0616569	Sterimol/B1: 2.9921	Sterimol/B2: 3.73399	Sterimol/B3: 4.63929
Sterimol/B4: 6.60447	Sterimol/L: 20.3571

Surface and Volume Properties
Accessible surface: 635.392	Positive charged surface: 404.018	Negative charged surface: 231.375	Volume: 327.25
Hydrophobic surface: 500.601	Hydrophilic surface: 134.791

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.