MMsINC Database Search


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MMsINC code: MMs02021507

Type: Neutral
Formula: C₁₆H₂₆N₂O₂S

SMILES:

s1cccc1C(N1CCOCC1)C(NC(=O)CC(C)C)C

InChI:

InChI=1/C16H26N2O2S/c1-12(2)11-15(19)17-13(3)16(14-5-4-10-21-14)18-6-8-20-9-7-18/h4-5,10,12-13,16H,6-9,11H2,1-3H3,(H,17,19)/t13-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2231 kcal/mol

Physical Properties
Molecular Weight: 310.462 g/mol	logS: -3.09383	SlogP: 2.7677	Reactive groups: 0

Topological Properties
Globularity: 0.0901385	Sterimol/B1: 2.49737	Sterimol/B2: 4.56685	Sterimol/B3: 5.18839
Sterimol/B4: 6.19862	Sterimol/L: 15.7154

Surface and Volume Properties
Accessible surface: 562.735	Positive charged surface: 401.738	Negative charged surface: 160.996	Volume: 312.125
Hydrophobic surface: 470.883	Hydrophilic surface: 91.852

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs02021508
IFLAB-ZINC04139255