MMsINC Database Search


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MMsINC code: MMs01162092

Type: Neutral
Formula: C₁₆H₂₆N₂O₄S

SMILES:

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

InChI:

InChI=1/C16H26N2O4S/c1-5-13(4)18(16(19)17-6-2)12-14-8-10-15(11-9-14)22-23(20,21)7-3/h8-11,13H,5-7,12H2,1-4H3,(H,17,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.971 kcal/mol

Physical Properties
Molecular Weight: 342.46 g/mol	logS: -3.05032	SlogP: 3.0115	Reactive groups: 1

Topological Properties
Globularity: 0.0812859	Sterimol/B1: 2.32755	Sterimol/B2: 2.98619	Sterimol/B3: 5.04279
Sterimol/B4: 7.55894	Sterimol/L: 16.7967

Surface and Volume Properties
Accessible surface: 591.915	Positive charged surface: 372.056	Negative charged surface: 219.858	Volume: 330.375
Hydrophobic surface: 410.569	Hydrophilic surface: 181.346

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.