MMsINC Database Search


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MMsINC code: MMs00407822

Type: Neutral
Formula: C₁₁H₁₆N₂O₂S

SMILES:

S(=O)(=O)(N1CCC(N)CC1)c1ccccc1

InChI:

InChI=1/C11H16N2O2S/c12-10-6-8-13(9-7-10)16(14,15)11-4-2-1-3-5-11/h1-5,10H,6-9,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.9268 kcal/mol

Physical Properties
Molecular Weight: 240.327 g/mol	logS: -1.54218	SlogP: 0.7984	Reactive groups: 0

Topological Properties
Globularity: 0.299467	Sterimol/B1: 2.77946	Sterimol/B2: 3.52004	Sterimol/B3: 4.06541
Sterimol/B4: 6.02697	Sterimol/L: 11.104

Surface and Volume Properties
Accessible surface: 423.432	Positive charged surface: 267.568	Negative charged surface: 155.864	Volume: 220.5
Hydrophobic surface: 308.156	Hydrophilic surface: 115.276

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

MMs00407823
ASINEX-ZINC04943281