MMsINC Database Search


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MMsINC code: MMs01080445

Type: Neutral
Formula: C₁₇H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NC(C)c1ccccc1)C1CCCCC1)C

InChI:

InChI=1/C17H26N2O3S/c1-14(15-9-5-3-6-10-15)18-17(20)13-19(23(2,21)22)16-11-7-4-8-12-16/h3,5-6,9-10,14,16H,4,7-8,11-13H2,1-2H3,(H,18,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4244 kcal/mol

Physical Properties
Molecular Weight: 338.472 g/mol	logS: -3.2134	SlogP: 2.5536	Reactive groups: 0

Topological Properties
Globularity: 0.130385	Sterimol/B1: 2.39206	Sterimol/B2: 2.82144	Sterimol/B3: 5.26192
Sterimol/B4: 7.64033	Sterimol/L: 15.7946

Surface and Volume Properties
Accessible surface: 580.969	Positive charged surface: 362.308	Negative charged surface: 218.661	Volume: 325.625
Hydrophobic surface: 479.371	Hydrophilic surface: 101.598

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.