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MMsINC code: MMs00894348

Type: Neutral
Formula: C₁₇H₂₈N₂O₄S

SMILES:

S(=O)(=O)(NC(C(CC)C)C(=O)NCCCOC)c1ccc(cc1)C

InChI:

InChI=1/C17H28N2O4S/c1-5-14(3)16(17(20)18-11-6-12-23-4)19-24(21,22)15-9-7-13(2)8-10-15/h7-10,14,16,19H,5-6,11-12H2,1-4H3,(H,18,20)/t14-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8002 kcal/mol

Physical Properties
Molecular Weight: 356.487 g/mol	logS: -3.45973	SlogP: 1.84072	Reactive groups: 0

Topological Properties
Globularity: 0.0767865	Sterimol/B1: 2.48362	Sterimol/B2: 2.86315	Sterimol/B3: 6.4728
Sterimol/B4: 6.65911	Sterimol/L: 18.993

Surface and Volume Properties
Accessible surface: 620.837	Positive charged surface: 418.236	Negative charged surface: 202.6	Volume: 346.125
Hydrophobic surface: 475.249	Hydrophilic surface: 145.588

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.