MMsINC Database Search


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MMsINC code: MMs00574125

Type: Neutral
Formula: C₁₂H₁₈N₂O₃S

SMILES:

S(=O)(=O)(N1CCC(N)CC1)c1ccc(OC)cc1

InChI:

InChI=1/C12H18N2O3S/c1-17-11-2-4-12(5-3-11)18(15,16)14-8-6-10(13)7-9-14/h2-5,10H,6-9,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.8967 kcal/mol

Physical Properties
Molecular Weight: 270.353 g/mol	logS: -1.59256	SlogP: 0.807	Reactive groups: 0

Topological Properties
Globularity: 0.197528	Sterimol/B1: 3.35411	Sterimol/B2: 3.7608	Sterimol/B3: 4.2171
Sterimol/B4: 6.37677	Sterimol/L: 13.0306

Surface and Volume Properties
Accessible surface: 468.599	Positive charged surface: 329.352	Negative charged surface: 139.246	Volume: 249.125
Hydrophobic surface: 342.474	Hydrophilic surface: 126.125

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs00574126
CHEMBLOCK-ZINC04726529