MMsINC Database Search


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MMsINC code: MMs02217138

Type: Neutral
Formula: C₁₂H₁₈N₂O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1ccccc1)CC

InChI:

InChI=1/C12H18N2O2S/c1-2-17(15,16)14-10-8-13(9-11-14)12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8745 kcal/mol

Physical Properties
Molecular Weight: 254.354 g/mol	logS: -1.67238	SlogP: 1.1583	Reactive groups: 0

Topological Properties
Globularity: 0.0460924	Sterimol/B1: 3.40842	Sterimol/B2: 3.48852	Sterimol/B3: 3.61594
Sterimol/B4: 3.64386	Sterimol/L: 15.7362

Surface and Volume Properties
Accessible surface: 465.782	Positive charged surface: 302.61	Negative charged surface: 163.171	Volume: 239
Hydrophobic surface: 378.322	Hydrophilic surface: 87.46

Pharmacophoric Properties
Hydrogen bond donors: 0	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.