MMsINC Database Search


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MMsINC code: MMs01589764

Type: Neutral
Formula: C₁₆H₂₄N₂O₃S

SMILES:

S(=O)(=O)(NC1CCCCCCC1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C16H24N2O3S/c1-13(19)17-14-9-11-16(12-10-14)22(20,21)18-15-7-5-3-2-4-6-8-15/h9-12,15,18H,2-8H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4835 kcal/mol

Physical Properties
Molecular Weight: 324.445 g/mol	logS: -3.93389	SlogP: 3.0362	Reactive groups: 0

Topological Properties
Globularity: 0.087138	Sterimol/B1: 3.13464	Sterimol/B2: 3.47554	Sterimol/B3: 4.41825
Sterimol/B4: 6.7651	Sterimol/L: 16.0221

Surface and Volume Properties
Accessible surface: 527.561	Positive charged surface: 336.18	Negative charged surface: 191.382	Volume: 304.125
Hydrophobic surface: 396.473	Hydrophilic surface: 131.088

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.