MMsINC Database Search


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MMsINC code: MMs01357128

Type: Neutral
Formula: C₁₄H₂₀N₂O₂S

SMILES:

S(CC(=O)NCC1CCCCC1)c1[n+]([O-])cccc1

InChI:

InChI=1/C14H20N2O2S/c17-13(15-10-12-6-2-1-3-7-12)11-19-14-8-4-5-9-16(14)18/h4-5,8-9,12H,1-3,6-7,10-11H2,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.191 kcal/mol

Physical Properties
Molecular Weight: 280.392 g/mol	logS: -4.13963	SlogP: 2.1086	Reactive groups: 0

Topological Properties
Globularity: 0.0308051	Sterimol/B1: 2.47312	Sterimol/B2: 2.49907	Sterimol/B3: 3.78509
Sterimol/B4: 5.68285	Sterimol/L: 17.2607

Surface and Volume Properties
Accessible surface: 538.549	Positive charged surface: 336.683	Negative charged surface: 201.866	Volume: 272.625
Hydrophobic surface: 425.699	Hydrophilic surface: 112.85

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.