MMsINC Database Search


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MMsINC code: MMs02643767

Type: Ionized
Formula: C₁₂H₂₂N₂S+2

SMILES:

s1cc(cc1)C[NH+](C)C1CC[NH+](CC1)C

InChI:

InChI=1/C12H20N2S/c1-13-6-3-12(4-7-13)14(2)9-11-5-8-15-10-11/h5,8,10,12H,3-4,6-7,9H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.3494 kcal/mol

Physical Properties
Molecular Weight: 226.388 g/mol	logS: -1.31157	SlogP: -0.2937	Reactive groups: 0

Topological Properties
Globularity: 0.0716421	Sterimol/B1: 3.25094	Sterimol/B2: 3.37448	Sterimol/B3: 3.38003
Sterimol/B4: 4.49743	Sterimol/L: 14.8756

Surface and Volume Properties
Accessible surface: 459.03	Positive charged surface: 348.16	Negative charged surface: 110.869	Volume: 243.375
Hydrophobic surface: 388.202	Hydrophilic surface: 70.828

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

search links for this molecule:

Parent related molecule:

MMs02643766
PUBCHEM-ZINC00237929