MMsINC Database Search


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MMsINC code: MMs01450855

Type: Neutral
Formula: C₁₆H₂₄N₂O₂S

SMILES:

S(CCC(NC(=O)c1ccccc1)C(=O)NC(CC)C)C

InChI:

InChI=1/C16H24N2O2S/c1-4-12(2)17-16(20)14(10-11-21-3)18-15(19)13-8-6-5-7-9-13/h5-9,12,14H,4,10-11H2,1-3H3,(H,17,20)(H,18,19)/t12-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3047 kcal/mol

Physical Properties
Molecular Weight: 308.446 g/mol	logS: -3.75342	SlogP: 2.4528	Reactive groups: 0

Topological Properties
Globularity: 0.103867	Sterimol/B1: 2.05841	Sterimol/B2: 4.36873	Sterimol/B3: 5.84327
Sterimol/B4: 7.9607	Sterimol/L: 15.4861

Surface and Volume Properties
Accessible surface: 596.291	Positive charged surface: 364.851	Negative charged surface: 231.44	Volume: 314.5
Hydrophobic surface: 459.554	Hydrophilic surface: 136.737

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