MMsINC Database Search


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MMsINC code: MMs00107384

Type: Neutral
Formula: C₁₆H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NC1CCCCC1)c1ccccc1C)C

InChI:

InChI=1/C16H24N2O3S/c1-13-8-6-7-11-15(13)18(22(2,20)21)12-16(19)17-14-9-4-3-5-10-14/h6-8,11,14H,3-5,9-10,12H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7288 kcal/mol

Physical Properties
Molecular Weight: 324.445 g/mol	logS: -3.10262	SlogP: 2.20992	Reactive groups: 0

Topological Properties
Globularity: 0.114328	Sterimol/B1: 2.36762	Sterimol/B2: 4.97296	Sterimol/B3: 5.47053
Sterimol/B4: 5.88584	Sterimol/L: 14.6687

Surface and Volume Properties
Accessible surface: 563.767	Positive charged surface: 369.294	Negative charged surface: 194.472	Volume: 312
Hydrophobic surface: 479.59	Hydrophilic surface: 84.177

Pharmacophoric Properties
Hydrogen bond donors: 1	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.