MMsINC Database Search


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MMsINC code: MMs00099991

Type: Neutral
Formula: C₁₃H₂₀N₂O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)Cc1ccccc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6835 kcal/mol

Physical Properties
Molecular Weight: 268.381 g/mol	logS: -1.61642	SlogP: 1.4203	Reactive groups: 0

Topological Properties
Globularity: 0.0887203	Sterimol/B1: 2.91498	Sterimol/B2: 3.46381	Sterimol/B3: 3.79509
Sterimol/B4: 5.35478	Sterimol/L: 15.2138

Surface and Volume Properties
Accessible surface: 497.54	Positive charged surface: 334.109	Negative charged surface: 163.431	Volume: 260.625
Hydrophobic surface: 415.798	Hydrophilic surface: 81.742

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

MMs00099992
ASINEX-ZINC00252515