MMsINC Database Search


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MMsINC code: MMs00172183

Type: Neutral
Formula: C₁₇H₂₄N₂O₄S

SMILES:

S(=O)(=O)(NC1CCCC1)c1ccc(OCC(=O)N2CCCC2)cc1

InChI:

InChI=1/C17H24N2O4S/c20-17(19-11-3-4-12-19)13-23-15-7-9-16(10-8-15)24(21,22)18-14-5-1-2-6-14/h7-10,14,18H,1-6,11-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4892 kcal/mol

Physical Properties
Molecular Weight: 352.455 g/mol	logS: -2.84812	SlogP: 1.9087	Reactive groups: 0

Topological Properties
Globularity: 0.0519726	Sterimol/B1: 2.27539	Sterimol/B2: 2.91665	Sterimol/B3: 4.97315
Sterimol/B4: 7.35476	Sterimol/L: 17.9767

Surface and Volume Properties
Accessible surface: 616.742	Positive charged surface: 418.716	Negative charged surface: 198.026	Volume: 327.375
Hydrophobic surface: 499.275	Hydrophilic surface: 117.467

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.