MMsINC Database Search


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MMsINC code: MMs03056465

Type: Ionized
Formula: C₁₂H₂₂N₂S+2

SMILES:

s1cc(cc1)C([NH+]1CCC[NH2+]CC1)CC

InChI:

InChI=1/C12H20N2S/c1-2-12(11-4-9-15-10-11)14-7-3-5-13-6-8-14/h4,9-10,12-13H,2-3,5-8H2,1H3/p+2/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5694 kcal/mol

Physical Properties
Molecular Weight: 226.388 g/mol	logS: -1.50783	SlogP: 0.1467	Reactive groups: 0

Topological Properties
Globularity: 0.151218	Sterimol/B1: 2.44654	Sterimol/B2: 3.44366	Sterimol/B3: 3.7329
Sterimol/B4: 6.88531	Sterimol/L: 11.5258

Surface and Volume Properties
Accessible surface: 447.19	Positive charged surface: 330.79	Negative charged surface: 116.4	Volume: 242.5
Hydrophobic surface: 368.313	Hydrophilic surface: 78.877

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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Parent related molecule:

MMs03056464
PUBCHEM-ZINC03720398