MMsINC Database Search


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MMsINC code: MMs00100164

Type: Neutral
Formula: C₁₆H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NC1CCCCC1)C)c1ccc(cc1)C

InChI:

InChI=1/C16H24N2O3S/c1-13-8-10-15(11-9-13)22(20,21)18(2)12-16(19)17-14-6-4-3-5-7-14/h8-11,14H,3-7,12H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2606 kcal/mol

Physical Properties
Molecular Weight: 324.445 g/mol	logS: -3.41607	SlogP: 2.06442	Reactive groups: 0

Topological Properties
Globularity: 0.147741	Sterimol/B1: 1.969	Sterimol/B2: 3.72146	Sterimol/B3: 4.38881
Sterimol/B4: 9.6157	Sterimol/L: 13.1785

Surface and Volume Properties
Accessible surface: 566.93	Positive charged surface: 394.865	Negative charged surface: 172.065	Volume: 313.5
Hydrophobic surface: 480.814	Hydrophilic surface: 86.116

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.