MMsINC Database Search


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MMsINC code: MMs01613054

Type: Neutral
Formula: C₁₆H₂₆N₂O₃S

SMILES:

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

InChI:

InChI=1/C16H26N2O3S/c1-5-6-7-8-13(2)17-16(19)14-9-11-15(12-10-14)22(20,21)18(3)4/h9-13H,5-8H2,1-4H3,(H,17,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.9157 kcal/mol

Physical Properties
Molecular Weight: 326.461 g/mol	logS: -3.84642	SlogP: 2.6355	Reactive groups: 0

Topological Properties
Globularity: 0.0668329	Sterimol/B1: 2.32309	Sterimol/B2: 3.72471	Sterimol/B3: 3.95362
Sterimol/B4: 8.23841	Sterimol/L: 17.7484

Surface and Volume Properties
Accessible surface: 620.231	Positive charged surface: 431.964	Negative charged surface: 188.267	Volume: 320.75
Hydrophobic surface: 488.044	Hydrophilic surface: 132.187

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.