MMsINC Database Search


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MMsINC code: MMs02379055

Type: Neutral
Formula: C₉H₁₃N₂S+

SMILES:

S1CCCC1c1ccc[nH+]c1N

InChI:

InChI=1/C9H12N2S/c10-9-7(3-1-5-11-9)8-4-2-6-12-8/h1,3,5,8H,2,4,6H2,(H2,10,11)/p+1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.806 kcal/mol

Physical Properties
Molecular Weight: 181.283 g/mol	logS: -1.65231	SlogP: 1.7465	Reactive groups: 0

Topological Properties
Globularity: 0.073497	Sterimol/B1: 2.50968	Sterimol/B2: 3.0652	Sterimol/B3: 3.07467
Sterimol/B4: 6.00757	Sterimol/L: 11.3584

Surface and Volume Properties
Accessible surface: 370.868	Positive charged surface: 279.047	Negative charged surface: 91.8211	Volume: 177
Hydrophobic surface: 236.861	Hydrophilic surface: 134.007

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

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

MMs02379056
NCID-ZINC02041531