MMsINC Database Search


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MMsINC code: MMs03140146

Type: Neutral
Formula: C₁₆H₂₆N₂O₂S

SMILES:

s1cccc1CNC(=O)CCC(=O)NC(CCCCC)C

InChI:

InChI=1/C16H26N2O2S/c1-3-4-5-7-13(2)18-16(20)10-9-15(19)17-12-14-8-6-11-21-14/h6,8,11,13H,3-5,7,9-10,12H2,1-2H3,(H,17,19)(H,18,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.25606 kcal/mol

Physical Properties
Molecular Weight: 310.462 g/mol	logS: -3.67594	SlogP: 3.4959	Reactive groups: 0

Topological Properties
Globularity: 0.0323292	Sterimol/B1: 2.54429	Sterimol/B2: 3.29635	Sterimol/B3: 3.56001
Sterimol/B4: 8.18983	Sterimol/L: 20.5445

Surface and Volume Properties
Accessible surface: 641.272	Positive charged surface: 427.491	Negative charged surface: 213.781	Volume: 319.625
Hydrophobic surface: 508.687	Hydrophilic surface: 132.585

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