MMsINC Database Search


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MMsINC code: MMs00108045

Type: Neutral
Formula: C₁₃H₂₀N₂O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)Cc1ccccc1C)C

InChI:

InChI=1/C13H20N2O2S/c1-12-5-3-4-6-13(12)11-14-7-9-15(10-8-14)18(2,16)17/h3-6H,7-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8114 kcal/mol

Physical Properties
Molecular Weight: 268.381 g/mol	logS: -1.76313	SlogP: 1.33862	Reactive groups: 0

Topological Properties
Globularity: 0.14209	Sterimol/B1: 2.05615	Sterimol/B2: 2.71127	Sterimol/B3: 4.66165
Sterimol/B4: 6.37472	Sterimol/L: 14.2813

Surface and Volume Properties
Accessible surface: 483.084	Positive charged surface: 310.585	Negative charged surface: 172.499	Volume: 260.25
Hydrophobic surface: 415.791	Hydrophilic surface: 67.293

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00108046
ASINEX-ZINC00283496