MMsINC Database Search


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MMsINC code: MMs02963065

Type: Neutral
Formula: C₁₇H₂₈N₂O₄S

SMILES:

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

InChI:

InChI=1/C17H28N2O4S/c1-6-13(4)18-17(20)11-16(12(2)3)19-24(21,22)15-9-7-14(23-5)8-10-15/h7-10,12-13,16,19H,6,11H2,1-5H3,(H,18,20)/t13-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3152 kcal/mol

Physical Properties
Molecular Weight: 356.487 g/mol	logS: -2.91467	SlogP: 2.3029	Reactive groups: 0

Topological Properties
Globularity: 0.28106	Sterimol/B1: 2.26698	Sterimol/B2: 2.51184	Sterimol/B3: 6.50545
Sterimol/B4: 9.11721	Sterimol/L: 13.0357

Surface and Volume Properties
Accessible surface: 592.551	Positive charged surface: 415.584	Negative charged surface: 176.968	Volume: 344.875
Hydrophobic surface: 426.756	Hydrophilic surface: 165.795

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.