MMsINC Database Search


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MMsINC code: MMs02635905

Type: Neutral
Formula: C₇H₁₂NOS+

SMILES:

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

InChI:

InChI=1/C7H12NOS/c1-6-7(3-4-9)10-5-8(6)2/h5,9H,3-4H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4275 kcal/mol

Physical Properties
Molecular Weight: 158.245 g/mol	logS: -0.42293	SlogP: 0.77499	Reactive groups: 0

Topological Properties
Globularity: 0.0998211	Sterimol/B1: 1.969	Sterimol/B2: 2.68412	Sterimol/B3: 2.87398
Sterimol/B4: 6.16544	Sterimol/L: 10.9359

Surface and Volume Properties
Accessible surface: 346.002	Positive charged surface: 260.113	Negative charged surface: 85.8882	Volume: 155.125
Hydrophobic surface: 248.907	Hydrophilic surface: 97.095

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.