MMsINC Database Search


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MMsINC code: MMs02963102

Type: Neutral
Formula: C₁₇H₂₈N₂O₅S

SMILES:

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

InChI:

InChI=1/C17H28N2O5S/c1-6-13(3)16(17(20)18-11-15(23-4)24-5)19-25(21,22)14-9-7-12(2)8-10-14/h7-10,13,15-16,19H,6,11H2,1-5H3,(H,18,20)/t13-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3117 kcal/mol

Physical Properties
Molecular Weight: 372.486 g/mol	logS: -3.28133	SlogP: 1.42312	Reactive groups: 0

Topological Properties
Globularity: 0.117696	Sterimol/B1: 2.1625	Sterimol/B2: 2.78113	Sterimol/B3: 6.48214
Sterimol/B4: 7.20696	Sterimol/L: 16.6811

Surface and Volume Properties
Accessible surface: 617.557	Positive charged surface: 424.426	Negative charged surface: 193.131	Volume: 354.75
Hydrophobic surface: 475.164	Hydrophilic surface: 142.393

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.