MMsINC Database Search


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MMsINC code: MMs02676684

Type: Neutral
Formula: C₈H₁₄NOS+

SMILES:

s1c[n+](CC)c(C)c1CCO

InChI:

InChI=1/C8H14NOS/c1-3-9-6-11-8(4-5-10)7(9)2/h6,10H,3-5H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.6396 kcal/mol

Physical Properties
Molecular Weight: 172.272 g/mol	logS: -0.75014	SlogP: 1.16509	Reactive groups: 0

Topological Properties
Globularity: 0.0972509	Sterimol/B1: 2.6009	Sterimol/B2: 3.06428	Sterimol/B3: 3.30302
Sterimol/B4: 5.0187	Sterimol/L: 12.0511

Surface and Volume Properties
Accessible surface: 372.992	Positive charged surface: 265.308	Negative charged surface: 107.684	Volume: 174.5
Hydrophobic surface: 270.421	Hydrophilic surface: 102.571

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