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MMsINC code: MMs01534042

Type: Neutral
Formula: C₁₂H₁₈N₂O₂S

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(cc1)CN

InChI:

InChI=1/C12H18N2O2S/c13-10-11-4-6-12(7-5-11)17(15,16)14-8-2-1-3-9-14/h4-7H,1-3,8-10,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.1605 kcal/mol

Physical Properties
Molecular Weight: 254.354 g/mol	logS: -1.71751	SlogP: 1.5863	Reactive groups: 0

Topological Properties
Globularity: 0.0758514	Sterimol/B1: 2.4302	Sterimol/B2: 3.41728	Sterimol/B3: 4.06679
Sterimol/B4: 4.89145	Sterimol/L: 14.9664

Surface and Volume Properties
Accessible surface: 465.829	Positive charged surface: 321.172	Negative charged surface: 144.657	Volume: 239.75
Hydrophobic surface: 338.513	Hydrophilic surface: 127.316

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

MMs01534043
ENAMINE-ZINC04206183