MMsINC Database Search


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MMsINC code: MMs01412933

Type: Ionized
Formula: C₈H₁₅N₂S+

SMILES:

s1cccc1C([NH+](C)C)CN

InChI:

InChI=1/C8H14N2S/c1-10(2)7(6-9)8-4-3-5-11-8/h3-5,7H,6,9H2,1-2H3/p+1/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.1023 kcal/mol

Physical Properties
Molecular Weight: 171.288 g/mol	logS: -0.72997	SlogP: -0.0121	Reactive groups: 0

Topological Properties
Globularity: 0.26323	Sterimol/B1: 2.08109	Sterimol/B2: 2.83664	Sterimol/B3: 4.96932
Sterimol/B4: 5.05746	Sterimol/L: 10.3532

Surface and Volume Properties
Accessible surface: 375.498	Positive charged surface: 279.359	Negative charged surface: 96.1383	Volume: 182
Hydrophobic surface: 272.209	Hydrophilic surface: 103.289

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

search links for this molecule:

Parent related molecule:

MMs01412931
ENAMINE-ZINC03389669