MMsINC Database Search


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MMsINC code: MMs01993809

Type: Neutral
Formula: C₁₆H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N(CCCC(=O)NC(C)(C)C)C)c1ccc(cc1)C

InChI:

InChI=1/C16H26N2O3S/c1-13-8-10-14(11-9-13)22(20,21)18(5)12-6-7-15(19)17-16(2,3)4/h8-11H,6-7,12H2,1-5H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5765 kcal/mol

Physical Properties
Molecular Weight: 326.461 g/mol	logS: -3.01025	SlogP: 2.31042	Reactive groups: 0

Topological Properties
Globularity: 0.103051	Sterimol/B1: 2.03029	Sterimol/B2: 3.33616	Sterimol/B3: 4.3777
Sterimol/B4: 9.64887	Sterimol/L: 14.5008

Surface and Volume Properties
Accessible surface: 592.314	Positive charged surface: 397.369	Negative charged surface: 194.945	Volume: 323.125
Hydrophobic surface: 455.157	Hydrophilic surface: 137.157

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.