MMsINC Database Search


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MMsINC code: MMs03251049

Type: Neutral
Formula: C₁₂H₁₇N₂OS+

SMILES:

S=C(N1CCOCC1)Cc1cc[n+](cc1)C

InChI:

InChI=1/C12H17N2OS/c1-13-4-2-11(3-5-13)10-12(16)14-6-8-15-9-7-14/h2-5H,6-10H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.087 kcal/mol

Physical Properties
Molecular Weight: 237.347 g/mol	logS: -1.86135	SlogP: 1.07237	Reactive groups: 0

Topological Properties
Globularity: 0.0931022	Sterimol/B1: 3.45294	Sterimol/B2: 3.51942	Sterimol/B3: 3.75883
Sterimol/B4: 3.86931	Sterimol/L: 14.1838

Surface and Volume Properties
Accessible surface: 460.565	Positive charged surface: 381.217	Negative charged surface: 79.3485	Volume: 233.25
Hydrophobic surface: 344.196	Hydrophilic surface: 116.369

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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.