MMsINC Database Search


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MMsINC code: MMs01201498

Type: Neutral
Formula: C₁₆H₂₆N₂O₄S

SMILES:

S(Oc1ccc(cc1)CN(C(CC)C)C(=O)NC(C)C)(=O)(=O)C

InChI:

InChI=1/C16H26N2O4S/c1-6-13(4)18(16(19)17-12(2)3)11-14-7-9-15(10-8-14)22-23(5,20)21/h7-10,12-13H,6,11H2,1-5H3,(H,17,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1547 kcal/mol

Physical Properties
Molecular Weight: 342.46 g/mol	logS: -3.05032	SlogP: 3.0099	Reactive groups: 0

Topological Properties
Globularity: 0.0972899	Sterimol/B1: 2.31821	Sterimol/B2: 3.0461	Sterimol/B3: 5.01788
Sterimol/B4: 8.55523	Sterimol/L: 15.8329

Surface and Volume Properties
Accessible surface: 576.381	Positive charged surface: 345.26	Negative charged surface: 231.121	Volume: 327.125
Hydrophobic surface: 397.027	Hydrophilic surface: 179.354

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.