MMsINC Database Search


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MMsINC code: MMs00240179

Type: Neutral
Formula: C₁₇H₂₄N₂O₃S

SMILES:

S(=O)(=O)(NC1CCCCCC1)c1ccc(cc1)C(=O)NC1CC1

InChI:

InChI=1/C17H24N2O3S/c20-17(18-14-9-10-14)13-7-11-16(12-8-13)23(21,22)19-15-5-3-1-2-4-6-15/h7-8,11-12,14-15,19H,1-6,9-10H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9255 kcal/mol

Physical Properties
Molecular Weight: 336.456 g/mol	logS: -3.90773	SlogP: 2.5799	Reactive groups: 0

Topological Properties
Globularity: 0.0974721	Sterimol/B1: 3.39011	Sterimol/B2: 3.47983	Sterimol/B3: 4.79153
Sterimol/B4: 7.30354	Sterimol/L: 15.6329

Surface and Volume Properties
Accessible surface: 578.674	Positive charged surface: 362.031	Negative charged surface: 216.643	Volume: 321.875
Hydrophobic surface: 420.352	Hydrophilic surface: 158.322

Pharmacophoric Properties
Hydrogen bond donors: 2	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.